Publications
Principal investigators of the Center for Next Generation of Materials Design publish results of their scientific research within the center. Below are citations of these publications—categorized from newest to oldest under each project. DOI links are provided to the abstracts and/or full papers. Also, links are provided to CNGMD Highlight slides where available.
- Ternary Pnictides Search (P1)
- Polymorphs and Synthesizability (P2)
- Chalcogenide Alloys (P3)
- Defect Phase Diagrams (P4)
- Perovskite-Inspired Search (P5)
- Outreach and Dissemination (P6)
- Foundational Tools (P7)
- Polar Materials (P8)
- Other CNGMD Publications
Project 1—Ternary Pnictides Search
Utilizing Site Disorder in the Development of New Energy-Relevant Semiconductors
R.R. Schnepf, J.J. Cordell, M.B. Tellekamp, C.L. Melamed, A.L. Greenaway, A. Mis, G.L. Brennecka, S. Christensen, G.J. Tucker, E.S. Toberer, S. Lany, and A.C. Tamboli, ACS Energy Letters, 5, 2027, (2020)
DOI: 10.1021/acsenergylett.0c00576Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN2:ZnO system
J. Pan, J.J. Cordell, G.J. Tucker, A. Zakutayev, A.C. Tamboli, and S. Lany, npj Computational Materials, 6, 63, (2020)
DOI: 10.1038/s41524-020-0331-8Combinatorial synthesis of magnesium tin nitride semiconductors
A.L. Greenaway, A.L. Loutris, K.N. Heinselman, C.L. Melamed, R.R. Schnepf, M.B. Tellekamp, R. Woods-Robinson, R. Sherbondy, D. Bardgett, S. Bauers, A. Zakutayev, S.T. Christensen, S. Lany, and A.C. Tamboli, Journal of the American Chemical Society (2020).
DOI: 10.1021/jacs.0c02092Epitaxial growth of rock salt MgZrN2 semiconductors on MgO and GaN
S.R. Bauers, J. Mangum, S.P. Harvey, J.D. Perkins, B. Gorman, and A. Zakutayev, Applied Physics Letters, 116, 102102 (2020).
DOI: 10.1063/1.5140469Thin Film Synthesis of Semiconductors in the Mg–Sb–N Materials System
K.N. Heinselman, S. Lany, J.D. Perkins, K.R. Talley, and A. Zakutayev, Chemistry of Materials, 31, 8717, (2019)
DOI:10.1021/acs.chemmater.9b02380Kinetically Controlled Low-Temperature Solid-State Metathesis of Manganese Nitride Mn3N2
E.G. Rognerud, C.L. Rom, P.K. Todd, N.R. Singstock, C.J. Bartel, A.M. Holder, and J.R. Neilson, Chemistry of Materials, 31, 7248, (2019)
DOI: 10.1021/acs.chemmater.9b01565A map of the inorganic ternary metal nitrides ( CNGMD Highlight)
W. Sun, C. Bartel, E. Arca, S. Bauers, B. Matthews, B. Orvananos, B.R. Chen, M.F. Toney, L.T. Schelhas, W. Tumas, J. Tate, A. Zakutayev, S. Lany, A. Holder, and G. Ceder, Nature Materials, 18, 732 (2019).
DOI: 10.1038/s41563-019-0396-2Ternary nitride semiconductors in the rocksalt crystal structure ( CNGMD Highlight)
S.R. Bauers, A. Holder, W. Sun, C.L. Melamed, R. Woods-Robinson, J. Mangum, J. Perkins, W. Tumas, B. Gorman, A. Tamboli, G. Ceder, S. Lany, and A. Zakutayev, Proceedings of the National Academy of Sciences (PNAS), (2019). DOI: 10.1073/pnas.1904926116Synthesis of lanthanum tungsten oxynitride perovskite thin films
K. Talley, J. Mangum, C. Perkins, R. Woods-Robinson, A. Mehta, B. Gorman, G. Brennecka, and A. Zakutayev, Advanced Electronic Materials, 5, 1900214 (2019).
DOI: 10.1002/aelm.201900214Self-combustion synthesis of novel metastable ternary molybdenum nitrides
J. Odahara, W. Sun, A. Miura, N.C. Rosero-Navarro, M. Nagao, I. Tanaka, G. Ceder, and K. Tadanaga, ACS Materials Letters, 64 (2019).
DOI: 10.1021/acsmaterialslett.9b00057Composition, structure, and properties of MgxZr2-xN2 thin films
S.R. Bauers, D.M. Hamann, A. Patterson, J.D. Perkins, K.R. Talley, and A. Zakutayev, Japanese Journal of Applied Physics, 58, SC1015 (2019).
DOI: 10.7567/1347-4065/ab0f0fZn2SbN3: Growth and characterization of a metastable photoactive semiconductor
E. Arca, J.D. Perkins, S. Lany, A. Mis, B.-R. Chen, P. Dippo, J.L. Partridge, W. Sun, A. Holder, A.C. Tamboli, M.F. Toney, L.T. Schelhas, G. Ceder, W. Tumas, G. Teeter, and A. Zakutayev, Materials Horizons (2019).
DOI: 10.1039/C9MH00369JInterplay between composition, electronic structure, disorder, and doping due to dual sublattice mixing in nonequilibrium synthesis of ZnSnN2:O
J. Pan, J. Cordell, G.J. Tucker, A.C. Tamboli, A. Zakutayev, and S. Lany, Advanced Materials, 31, 1807406 (2019).
DOI: 10.1002/adma.201807406Combinatorial nitrogen gradients in sputtered thin films
Y. Han, B. Matthews, D. Roberts, K. Talley, S.R. Bauers, C. Perkins, Q. Zhang, and A. Zakutayev, ACS Combinatorial Science, 20, 436 (2018).
DOI: 10.1021/acscombsci.8b00035Enhanced piezoelectric response of AlN via CrN alloying
S. Manna, K. Talley, P. Gorai, J. Mangum, A. Zakutayev, G. Brennecka, V. Stevanovic, and C.V. Ciobanu, Physical Review Applied, 9, 034026 (2018).
DOI: 10.1103/PhysRevApplied.9.034026Redox-mediated stabilization in zinc molybdenum nitrides ( CNGMD Highlight)
E. Arca, S. Lany, J.D. Perkins, C. Bartel, J. Mangum, W. Sun, A. Holder, G. Ceder, B. Gorman, G. Teeter, W. Tumas, and A. Zakutayev, J. American Chemical Society, on-line, (2018).
DOI: 10.1021/jacs.7b12861Semiconducting cubic titanium nitride in the Th3P4 structure
V.S. Bhadram, H. Liu, E. Xu, T. Li, V.B. Prakapenka, R. Hrubiak, S. Lany, and T. A. Strobel, Physical Review Materials, 2 (2018).Thermodynamic routes to novel metastable nitrogen-rich nitrides ( CNGMD Highlight)
W. Sun, A. Holder, B. Orvananos, E. Arca, A. Zakutayev, S. Lany, and G. Ceder, Chemistry of Materials, 29, (2017).
DOI: 10.1021/acs.chemmater.7b02399Computationally driven two-dimensional materials design: What is next?
J. Pan, S. Lany, and Y. Qi, ACS Nano (2017).
DOI: 10.1021/acsnano.7b04327Design of metastable tin titanium nitride semiconductor alloys ( CNGMD Highlight)
A. Bikowski, S. Siol, J. Gu, A. Holder, J.S. Mangum, B. Gorman, W. Tumas, S. Lany, and A. Zakutayev, Chemistry of Materials, 29 (2017).
DOI: 10.1021/acs.chemmater.7b02122The thermodynamic scale of inorganic crystalline metastability ( CNGMD Highlight)
W. Sun, S.T. Dacek, S.P. Ong, G. Hautier, A. Jain, W.D. Richards, A.C. Gamst, K.A. Persson, and G. Ceder, Science Advances, 2, e1600225 (2016).
DOI: 10.1126/sciadv.1600225Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures
C.M. Caskey, A. Holder, S. Shulda, S.T. Christensen, D. Diercks, C.P. Schwartz, D. Biagioni, D. Nordlund, A. Kukliansky, A. Natan, D. Prendergast, B. Ovrananos, W. Sun, X.W. Zhang, G. Ceder, D.S. Ginley, J.D. Perkins, V. Stevanovic, S. Pylypenko, S. Lany, R.M. Richards, and A. Zakutayev, J. Chem. Phys., 144, 144201 (2016).
DOI: 10.1063/1.4945561Design of nitride semiconductors for solar energy conversion ( CNGMD Highlight)
A. Zakutayev, J. Mater. Chem. A, 4 (2016).
DOI: 10.1039/C5TA09446ASemiconducting properties of spinel tin nitride and other IV3N4 polymorphs ( CNGMD Highlight)
C.M. Caskey, J.A. Seabold, V. Stevanović, M. Ma, W.A. Smith, D.S. Ginley, N.R. Neale, R.M. Richards, S. Lany, and A. Zakutayev, J. Mater. Chem. C, 3 (2014).
DOI: 10.1039/c4tc02528h
Project 2—Polymorphs and Synthesizability
Kinetic Pathways Templated by Low-Temperature Intermediates during Solid-State Synthesis of Layered Oxides
J. Bai, W. Sun, J. Zhao, D. Wang, P. Xiao, J.Y.P. Ko, A. Huq, G. Ceder, and F. Wang, Chemistry of Materials, (2020)
DOI: 10.1021/acs.chemmater.0c02568The interplay between thermodynamics and kinetics in the solid-state synthesis of layered oxides
M. Bianchini, J. Wang, R.J. Clément, B. Ouyang, P. Xiao, D. Kitchaev, T. Shi, Y. Zhang, Y. Wang, H. Kim, M. Zhang, J. Bai, F. Wang, W. Sun, and G. Ceder, Nature Materials, (2020)
DOI: 10.1038/s41563-020-0688-6The glassy solid as a statistical ensemble of crystalline microstates
E.B. Jones, and V. Stevanović, npj Computational Materials, 6, 56, (2020)
DOI: 10.1038/s41524-020-0329-2Freezing water at constant volume and under confinement
M.J. Powell-Palm, B. Rubinsky, and W. Sun, Communications Physics, 3, 39 (2020).
DOI: 10.1038/s42005-020-0303-9Crystallization of TiO2 polymorphs from RF-sputtered, amorphous thin-film precursors
O. Agirseven, D.T. Rivella, J.E.S. Haggerty, P.O. Berry, K. Diffendaffer, A. Patterson, J. Kreb, J.S. Mangum, B.P. Gorman, J.D. Perkins, B.R. Chen, L.T. Schelhas, and J. Tate, AIP Advances, 10, 025109 (2020).
DOI: 10.1063/1.5140368Templated growth of metastable polymorphs on amorphous substrates with seed layers
Y. Han, R. Trottier, S. Siol, B. Matthews, M. Young, C.B. Musgrave, S. Lany, J. Tate, Q. Zhang, A.M. Holder, and A. Zakutayev, Physical Review Applied, 13, 014012 (2020).
DOI: 10.1103/PhysRevApplied.13.014012Utilizing TiO2 amorphous precursors for polymorph selection: An in situ TEM study of phase formation and kinetics
J.S. Mangum, L.M. Garten, D.S. Ginley, and B.P. Gorman, Journal of the American Ceramic Society, 103, 2899 (2019).
DOI: 10.1111/jace.16965Non-equilibrium crystallization pathways of manganese oxides in aqueous solution ( CNGMD Highlight)
W. Sun, D.A. Kitchaev, D. Kramer, and G. Ceder, Nature Communications, 10 (2019).
DOI: 10.1038/s41467-019-08494-6Selective brookite polymorph formation related to the amorphous precursor state in TiO2 thin films
J.S. Mangum, O. Agirseven, J.E.S. Haggerty, J.D. Perkins, L.T. Schelhas, D.A. Kitchaev, L.M. Garten, D.S. Ginley, M.F. Toney, J. Tate, and B.P. Gorman, Journal of Non-Crystalline Solids, 505, 109 (2019).
DOI: 10.1016/j.jnoncrysol.2018.10.049Shear-Assisted Formation of Cation-Disordered Rocksalt NaMO2 (M = Fe or Mn)
T. Shi, P. Xiao, D.-H. Kwon, G. Sai Gautam, K. Chakarawet, H. Kim, S.-H. Bo, and G. Ceder, Chemistry of Materials, 30, 8811, (2018)
DOI: 10.1021/acs.chemmater.8b03490Metastable rocksalt ZnO is p-type dopable
A. Goyal, and V. Stevanovic, Physical Review Materials, 2, 084603 (2018).
DOI: 10.1103/PhysRevMaterials.2.084603Understanding crystallization pathways leading to manganese oxide polymorph formation ( CNGMD Highlight)
B.-R. Chen, W. Sun, D.A. Kitchaev, J.S. Mangum, V. Thampy, L.M. Garten, D.S. Ginley, B.P. Gorman, K.H. Stone, G. Ceder, M.F. Toney, and L.T. Schelhas, Nature Communications, 9, 2553 (2018).
DOI: 10.1038/s41467-018-04917-yElectrochemical trapping of metastable Mn3+ ions for activation of MnO2 oxygen evolution catalysts
Z.M. Chan, D.A. Kitchaev, J. Nelson Weker, C. Schnedermann, K. Lim, G. Ceder, W. Tumas, M.F. Toney, and D.G. Nocera, Proceedings of the National Academy of Sciences of the United States of America, 115, E5261 (2018).
DOI: 10.1073/pnas.1722235115Revealing and rationalizing the rich polytypism of todorokite MnO2
X. Hu, D.A. Kitchaev, L. Wu, B. Zhang, Q. Meng, A.S. Poyraz, A.C. Marschilok, E.S. Takeuchi, K.J. Takeuchi, G. Ceder, and Y. Zhu, Journal of the American Chemical Society, 140, 6961 (2018).
DOI: 10.1021/jacs.8b02971Thermodynamic limit for synthesis of metastable inorganic materials
M. Aykol, S. Dwaraknath, W. Sun, and K.A. Persson, Science Advances, 4, eaaq0148 (2018).
DOI: 10.1126/sciadv.aaq0148Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis
V. Stevanovic, R. Trottier, F. Therrien, C.B. Musgrave, A. Holder, and P. Graf, Physical Review Materials, 2, 033802 (2018).
DOI: 10.1103/PhysRevMaterials.2.033802ZnxMn1−xO solid solutions in the rocksalt structure: Optical, charge transport, and photoelectrochemical properties
V.S. Bhadram, Q. Cheng, C.K. Chan, Y. Liu, S. Lany, K. Landskron, and T. A. Strobel, ACS Applied Energy Materials, 1 (2018).
DOI: 10.1021/acsaem.7b00084High-fraction brookite films from amorphous precursors ( CNGMD Highlight)
J. Haggerty, L.T. Schelhas, D.A. Kitchaev, J. Mangum, L. Garten, W. Sun, K. Stone, J.D. Perkins, M.F. Toney, G. Ceder, D.S. Ginley, B. Gorman, and J. Tate, Scientific Reports, 7 (2017).
DOI: 10.1038/s41598-017-15364-yPolymorphism in elemental silicon: Probabilistic interpretation of the realizability of metastable structures
E. Jones and V. Stevanovic, Physical Review B, 96 (2017).
DOI: 10.1103/PhysRevB.96.184101Induction time of a polymorphic transformation
W. Sun, and G. Ceder, CrystEngComm, 19, 4576 (2017).
DOI: 10.1039/c7ce00766cThermodynamics of phase selection in MnO2 framework structures through alkali intercalation and hydration ( CNGMD Highlight)
D.A. Kitchaev, S.T. Dacek, W. Sun, and G. Ceder, Journal of the American Chemical Society, 139, 2672 (2016).
DOI: 10.1021/jacs.6b11301Influence of amorphous structure on polymorphism in vanadia ( CNGMD Highlight)
K. Stone, L.T. Schelhas, L. Garten, B. Shyam, A. Mehta, P.F. Ndione, D.S. Ginley, and M.F. Toney, APL Materials, 4, 076103 (2016).
DOI: 10.1063/1.4958674A computational approach for epitaxial polymorph stabilization through substrate selection ( CNGMD Highlight)
H. Ding, S. Dwaraknath, L. Garten, D.S. Ginley, and K.A. Persson, ACS Applied Materials and Interfaces, 8 (2016).
DOI: 10.1021/acsami.6b01630Sampling polymorphs of ionic solids using random superlattices ( CNGMD Highlight)
V. Stevanovic, Physical Review Letters, 116, 075503 (2016).
DOI: 10.1103/PhysRevLett.116.075503Energetics of MnO2 polymorphs in density functional theory ( CNGMD Highlight)
D.A. Kitchaev, H. Peng, Y. Liu, J. Sun, J.P. Perdew, and G. Ceder, Physical Review B, 93, 045132 (2016).
DOI: 10.1103/PhysRevB.93.045132Nature of activated manganese oxide for oxygen evolution
M. Huynh, C. Shi, S.J.L. Billinge, and D.G. Nocera, J. American Chemical Society 137, 14887 (2015).
DOI: 10.1021/jacs.5b06382
Project 3—Chalcogenide Alloys
Sputtered p-Type CuxZn1–xS Back Contact to CdTe Solar Cells
R. Woods-Robinson, T. Ablekim, A. Norman, S. Johnston, K.A. Persson, M.O. Reese, W.K. Metzger, and A. Zakutayev, ACS Applied Energy Materials, 3, 5427, (2020)
doi: 10.1021/acsaem.0c00413Wide band gap chalcogenide semiconductors
R. Woods-Robinson, Y. Han, H. Zhang, T. Ablekim, I. Khan, K.A. Persson, and A. Zakutayev, Chemical Reviews (2020).
DOI: 10.1021/acs.chemrev.9b00600Atomic layer deposition of cubic tin–calcium sulfide alloy films
C. Yang, X. Zhao, S.B. Kim, L.T. Schelhas, X. Lou, and R. G. Gordon, Journal of Materials Research, 1 (2019).
DOI: 10.1557/jmr.2019.337Wurtzite Materials in Alloys of Rock Salt Compounds
Y. Han, S.L. Millican, J. Liu, S.R. Bauers, S. Siol, S. Lany, M. Al-Jassim, C.B. Musgrave, A.M. Holder, and A. Zakutayev, Journal of Materials Research, 1, (2020)
DOI:10.1557/jmr.2019.402Combinatorial Tuning of Structural and Optoelectronic Properties in CuxZn1−xS
R. Woods-Robinson, Y. Han, J.S. Mangum, C.L. Melamed, B.P. Gorman, A. Mehta, K.A. Persson, and A. Zakutayev, Matter, 1, 862, (2019)
DOI:10.1016/j.matt.2019.06.019High-throughput experimental study of wurtzite Mn1-xZnxO alloys for water splitting applications
P.F. Ndione, E.L. Ratcliff, S.R. Dey, E.L. Warren, H. Peng, A. Holder, S. Lany, B.P. Gorman, M.M. Al-Jassim, T.G. Deutsch, A. Zakutayev, and D.S. Ginley, ACS Omega, 7436 (2019).
DOI: 10.1021/acsomega.8b03347Characterization of elastic modulus across the (Al1-xScx)N system using DFT and substrate-effect-corrected nanoindentation
D. Wu, Y. Chen, S. Manna, K. Talley, A. Zakutayev, G. Brennecka, C.V. Ciobanu, P. Constantine, C.E. Packard, and C.E. Packard, IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control (2018).
DOI: 10.1109/TUFFC.2018.2862240Zinc-stabilized manganese telluride with wurtzite crystal structure
Y. Han, A.M. Holder, S. Siol, S. Lany, Q. Zhang, and A. Zakutayev, The Journal of Physical Chemistry C, 122, 18769 (2018).
DOI: 10.1021/acs.jpcc.8b05233Implications of heterostructural alloying for enhanced piezoelectric performance of (Al,Sc)N
K.R. Talley, S.L. Millican, J. Mangum, S. Siol, C.B. Musgrave, B. Gorman, A.M. Holder, A. Zakutayev, and G.L. Brennecka, Physical Review Materials, 2, 063802 (2018).
DOI: 10.1103/PhysRevMaterials.2.063802Stabilization of wide band-gap p-type wurtzite MnTe thin films on amorphous substrates
S. Siol, Y. Han, J. Mangum, P. Schulz, A.M. M. Holder, T.R. Klein, M.F.A.M. van Hest, B. Gorman, and A. Zakutayev, J. Mater. Chem. C, 6, 6297 (2018).
DOI: 10.1039/c8tc01828fNegative pressure polymorphs made by heterostructural alloying ( CNGMD Highlight)
S. Siol, A. Holder, J. Steffes, L.T. Schelhas, K.H. Stone, L. Garten, J.D. Perkins, P.A. Parilla, M.F. Toney, B.D. Huey, W. Tumas, S. Lany, and A. Zakutayev, Science Advances, 4, eaaq1442 (2018).
DOI: 10.1126/sciadv.aaq1442Optoelectronic properties of strontium and barium copper sulfides prepared by combinatorial sputtering
Y. Han, S. Siol, Q. Zhang, and A. Zakutayev, Chemistry of Materials, 29 (2017).
DOI: 10.1021/acs.chemmater.7b02475DC and RF performance of AlGaN/GaN/SiC MOSHEMTs with deep sub-micron T-gates and atomic layer epitaxy MgCaO gate dielectric
H. Zhou, X. Lou, K. Sutherlin, J. Summers, S.B. Kim, K.D. Chabak, R.G. Gordon, and P.D. Ye, IEEE Electron Device Letters, 38 (2016).
DOI: 10.1109/LED.2017.2746338Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn1-x CaxSe ( CNGMD Highlight)
B.E. Matthews, A.M. Holder, L.T. Schelhas, S. Siol, J.W. May, M.R. Forkner, D. Vigil-Fowler, M.F. Toney, J.D. Perkins, B.P. Gorman, A. Zakutayev, S. Lany, and J. Tate, Journal of Materials Chemistry A (2017).
DOI: 10.1039/c7ta03694aEnhancement-mode AlGaN/GaN fin-MOSHEMTs on Si substrate with atomic layer epitaxy MgCaO
H. Zhou, X. Lou, S.B. Kim, K.D. Chabak, R.G. Gordon and P.D. Ye, IEEE Electron Device Letters, 38 (2017).
DOI: 10.1109/LED.2017.2731993Novel phase diagram behavior and materials design in heterostructural semiconductor alloys ( CNGMD Highlight)
A.M. Holder, S. Siol, P.F. Ndione, H. Peng, A.M. Deml, B.E. Mathews, L.T. Schelhas, M.F. Toney, R.G. Gordon, W. Tumas, J.D. Perkins, D.S. Ginley, B.P. Gorman, J. Tate, A. Zakutayev, and S. Lany, Science Advances, 3, e1700270 (2017).
DOI: 10.1126/sciadv.1700270Solubility limits in quaternary SnTe-based alloys
S. Siol, A. Holder, B.R. Ortiz, P.A. Parilla, E. Toberer, S. Lany, and A. Zakutayev, RSC Advances, 7, 24747 (2017).
DOI: 10.1039/c6ra28219aEpitaxial growth of MgxCa1-xO on GaN by atomic layer deposition ( CNGMD Highlight)
X. Lou, H. Zhou, S.B. Kim, S. Alghamdi, X. Gong, J. Feng, X. Wang, P.D. Ye, and R. Gordon, Nano Letters, 16, 7650 (2016).
DOI: 10.1021/acs.nanolett.6b03638Total ionizing dose (TID) effects in GaAs MOSFETs with La-based epitaxial gate dielectrics
S. Ren, M.A. Bhuiyan, J. Zhang, X. Lou, M. Si, X. Gong, R. Jiang, K. Ni, X. Wan, E. Xia, R.G. Gordon, R.A. Reed, D.M. Fleetwood, P. Ye, and T.P. Ma, Transactions on Nuclear Science, on-line (2016). DOI: 10.1109/TNS.2016.2620993Design of semiconducting tetrahedral Mn1-xZnxO alloys and their application to solar water splitting ( CNGMD Highlight)
H. Peng, P.F. Ndione, D.S. Ginley, A. Zakutayev, and S. Lany, Physical Review X, 5, 021016 (2015).
DOI: 10.1103/PhysRevX.5.021016
Project 4—Defect Phase Diagrams
Defect phase diagram for doping of Ga2O3
S. Lany, APL Mater., 6, 046103 (2018).
DOI: 10.1063/1.5019938The electronic entropy of charged defect formation and its impact on thermochemical redox cycles
S. Lany, J. Chem. Phys, 148 (2018).
DOI: 10.1063/1.5022176Structure property relationships in PLD grown Ga2O3 thin films ( CNGMD Highlight)
L.M. Garten, A. Zakutayev, J.D. Perkins, B.P. Gorman, P.F. Ndione, and D.S. Ginley, MRS Communications, 6, 348 (2016).
DOI: 10.1557/mrc.2016.50The effect of sub-oxide phases on the transparency of tin-doped gallium oxide
K. Lim, L.T. Schelhas, S.C. Siah, R.E. Brandt, A. Zakutayev, S. Lany, B. Gorman, C. Sun, D.S. Ginley, T. Buonassisi, and M.F. Toney, APL Materials, 109, 141909 (2016).
DOI: 10.1063/1.4964638Dopant activation in Sn-doped Ga2O3 investigated by X-ray absorption spectroscopy
S.C. Siah, R.E. Brandt, K. Kim, L.T. Schelhas, R. Jaramillo, M.D. Heinemann, D. Chua, J. Wright, J.D. Perkins, C.U. Segree, R.G. Gordon, M.F. Toney, and T. Buonassisi, Applied Physics Letters 107, 252103 (2015).
DOI: 10.1063/1.4938123
Project 5—Perovskite-Inspired Search
Origin of pronounced nonlinear band gap behavior in lead−tin hybrid perovskite alloys
A. Goyal, S. McKechnie, D. Pashov, W. Tumas, M. van Schilfgaarde, and V. Stevanovic, Chemistry of Materials, 30, 3920 (2018).
DOI: 10.1021/acs.chemmater.8b01695Rapid photovoltaic materials measurements through Bayesian parameter estimation
R.E. Brandt, R.C. Kurchin, V. Steinmann, D. Kitchaev, C. Roat, S. Levcenco, G. Ceder, T. Unold, and T. Buonassisi, Joule, 1 (2017).
DOI: 10.1016/j.joule.2017.10.001Strongly enhanced photovoltaic performance and defect physics of air-stable bismuth oxyiodide (BiOI)
R.L.Z. Hoye, L.C. Lee, R.C. Kurchin, T.N. Hug, K.H.L. Zhang, M. Sponseller, L. Nienhaus, R.E. Brandt, J. Jean, J.A. Polizzotti, A. Kursumovic, M.G. Bawendi, V. Bulovic, V. Stevanovic, T. Buonassisi, and J.L. MacManus-Driscoll, Advanced Materials, on-line, 1702176 (2017).
DOI: 10.1002/adma.201702176High tolerance to iron contamination in lead halide perovskite solar cells
J.R. Poindexter, R.L.Z. Hoye, L. Nienhaus, R.C. Kurchin, A.E. Morishige, E.E. Looney, A. Osherov, J.P. Correa-Baena, B. Lai, V. Bulovic, V. Stevanovic, M.G. Bawendi, and T. Buonassisi, ACS Nano, 11 (2017).
DOI: 10.1021/acsnano.7b02734Searching for 'defect tolerant' PV materials: Combined theoretical and experimental screening
R.E. Brandt, J.R. Poindexter, R.C. Kurchin, P. Gorai, R.L.Z. Hoye, L. Nienhaus, M.W.B. Wilson, J.A. Polizzotti, R. Sereika, R. Zaltauskas, L.C. Lee, J.L. MacManus-Driscoll, M.G. Bawendi, V. Stevanovic, and T. Buonassisi, Chemistry of Materials, Article ASAP (2017).
DOI: 10.1021/acs.chemmater.6b05496Determining interface properties limiting open-circuit voltage in heterojunction solar cells
R.E. Brandt, N.M. Mangan, J.V. Li, Y.S. Lee, and T. Buonassisi, Journal of Applied Physics, 121, 185301 (2017).
DOI: 10.1063/1.4982752Perovskite-inspired photovoltaic materials: Toward best practices in materials characterization and calculations
R.L.Z. Hoye, P. Schulz, L.T. Schelhas, A.M. Holder, K.H. Stone, J.D. Perkins, D. Vigil-Fowler, S. Siol, D.O. Scanlon, A. Zakutayev, A. Walsh, I.C. Smith, B.C. Melot, R.C. Kurchin, Y. Wang, W. Tumas, S. Lany, V. Stevanovic, M.F. Toney, and T. Buonassisi, Chemistry of Materials, 29, 1964 (2016).
DOI: 10.1021/acs.chemmater.6b03852Methylammonium bismuth iodide as a lead-free, stable hybrid organic-inorganic solar absorber
R.L.Z. Hoye, R.E. Brandt, A. Osherov, V. Stevanovic, S.D. Stranks, M.W.B. Wilson, H. Kim, A.J. Akey, J.D. Perkins, R.C. Kurchin, J.R. Poindexter, E.N. Wang, M.G. Bawendi, V. Bulovic, and T. Buonassisi, Chem. Eur. J., 22, 2605 (2015).
DOI: 10.1002/chem.201505055Investigation of bismuth triiodide (BiI3) for photovoltaic applications ( CNGMD Highlight)
R.E. Brandt, R.C. Kurchin, R.L.Z. Hoye, J.R. Poindexter, M.W.B. Wilson, S. Sulekar, F. Lenahan, P.X.T. Yen, V. Stevanovic, J.C. Nino, M.G. Bawendi, and T. Buonassisi, J. Physical Chemistry Letters 6, 4279 (2015).
DOI: 10.1021/acs.jpclett.5b02022Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites ( CNGMD Highlight)
R.E. Brandt, V. Stevanovic, D.S. Ginley, and T. Buonassisi, MRS Communications, 5 (2015).
DOI: 10.1557/mrc.2015.26Substrate-controlled band positions in CH3NH3PbI3 perovskite films
E.M. Miller, Y. Zhao, C.C. Mercado, S.K. Saha, J.M. Luther, K. Zhu, V. Stevanovic, C.L. Perkins, and J. van de Lagemaat, Phys. Chem. Chem. Phys. 16, 22122 (2014).
DOI: 10.1039/c4cp03533j
Project 6—Outreach and Dissemination
The 2019 Materials by Design Roadmap
K. Alberi, M. Buongiorno Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, N. Marzari, I. Takeuchi, M. Green, M. Kanatzidis, M.F. Toney, S. Butenko, B. Meredig, S. Lany, U. Kattner, A. Davydov, E.S. Toberer, V. Stevanovic, A. Walsh, N.-G. Park, A. Aspuru-Guzik, D.P. Tabor, J. Nelson, J. Murphy, A. Setlur, J. Gregoire, H. Li, R. Xiao, A. Ludwig, L.W. Martin, A.M. Rappe, S.-H. Wei, and J. Perkins, J. Phys. D: Appl. Phys., 52, 013001 (2018).
DOI: 10.1088/1361-6463/aad926An open experimental database for exploring inorganic materials
A. Zakutayev, N. Wunder, M. Schwarting, J.D. Perkins, R. White, K. Munch, W. Tumas, and C. Phillips, Scientific Data, 5, 180053 (2018).
DOI: 10.1038/sdata.2018.53
Project 7—Foundational Tools
COMBIgor: Data-analysis package for combinatorial materials science
K.R. Talley, S.R. Bauers, C.L. Melamed, M.C. Papac, K.N. Heinselman, I. Khan, D.M. Roberts, V. Jacobson, A. Mis, G.L. Brennecka, J.D. Perkins, and A. Zakutayev, ACS Combinatorial Science, 21, 537 (2019).
DOI: 10.1021/acscombsci.9b00077Connection between Mott physics and crystal structure in a series of transition metal binary compounds
N. Lanata, T.-H. Lee, Y.-X. Yao, V. Stevanovic, and V. Dobrosavljevic, npj Computational Materials, 5, 30 (2019).
DOI: 10.1038/s41524-019-0169-0Bayesim: A tool for adaptive grid model fitting with Bayesian inference
R. Kurchin, G. Romano, and T. Buonassis, Computer Physics Communications, on-line (2018).
DOI: 10.1016/j.cpc.2019.01.022The role of decomposition reactions in assessing first-principles predictions of solid stability
C.J. Bartel, A.W. Weimer, S. Lany, C.B. Musgrave, and A.M. Holder, npj Computational Materials, 5 (2019).
DOI: 10.1038/s41524-018-0143-2Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature dependent materials chemistry ( CNGMD Highlight)
C.J. Bartel, S.L. Millican, A.M. Deml, J.R. Rumptz, W. Tumas, A.W. Weimer, S. Lany, V. Stevanovic, C.B. Musgrave, and A.M. Holder, Nature Communications, 9, 4168 (2018).
DOI: 10.1038/s41467-018-06682-4Evaluation of thermodynamic equations of state across chemistry and structure in the materials project
K.L. Latimer, S. Dwaraknath, K. Matthew, and K. Persson, Computational Materials, 4 (2018).
DOI: 10.1038/s41524-018-0091-xAutomated algorithms for band gap analysis from optical absorption spectra
M. Schwarting, S. Siol, K. Talley, A. Zakutayev, and C. Phillips, Materials Discovery, 10, 43 (2017).
DOI: 10.1016/j.md.2018.04.003Efficient first-principles prediction of solid stability: Towards chemical accuracy
Y. Zhang, D.A. Kitchaev, J. Yang, T. Chen, S.T. Dacek, R. Sarmiento-Perez, M.A.L. Marques, H. Peng, G. Ceder, J.P. Perdew, and J. Sun, Computational Materials, 4 (2018).
DOI: 10.1038/s41524-018-0065-zCorrelative Raman spectroscopy and focused ion beam for targeted phase boundary analysis of titania polymorphs
J. Mangum, L.H. Chan, U. Schmidt, L.M. Garten, D.S. Ginley, and B.P. Gorman, Ultramicroscopy, 188, 48 (2018).
DOI: 10.1016/j.ultramic.2018.02.007A topological screening heuristic for low-energy, high-index surfaces
W. Sun and G. Ceder, Surface Science, 669 (2017).
DOI: https://dx.doi.org/10.1016/j.susc.2017.11.007Selection metric for photovoltaic materials screening based on detailed-balance analysis
B. Blank, T. Kirchartz, S. Lany, and U. Rau, Physical Review Applied, 8 (2017).
DOI: 10.1103/PhysRevApplied.8.024032Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows
K. Mathew, J.H. Montoya, A. Faghaninia, S. Dwaraknath, M. Aykol, H. Tang, I.-H. Chu, T. Smidt, B. Bocklund, M. Horton, J. Dagdelen, B. Wood, Z.-K. Liu, J. Neaton, S.P. Ong, K.A. Persson, and A. Jain, Computational Materials Science, 139, 140 (2017).
DOI: 10.1016/j.commatsci.2017.07.030Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods ( CNGMD Highlight)
B. Kolb, L.C. Lentz, and A.M. Kolpak, Scientific Reports, 7, 1192 (2017).
DOI: 10.1038/s41598-017-01251-zA computational framework for automation of point defect calculations ( CNGMD Highlight)
A. Goyal, P. Gorai, H. Peng, S. Lany, and V. Stevanovic, Computational Materials Science, 130, 1 (2017).
DOI: 10.1016/j.commatsci.2016.12.040Combinatorial in situ photoelectron spectroscopy investigation of Sb2Se3/ZnS heterointerfaces (CNGMD Highlight)
S. Siol, P. Schulz, M. Young, K.A. Borup, G. Teeter, and A. Zakutayev, Advanced Materials Interfaces, on-line, 1600755 (2016).
DOI: 10.1002/admi.201600755
Project 8—Polar Materials
Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems
H. Ling, S.S. Dwaraknath, and K.A. Persson, Chemistry of Materials, 32, 2836, (2020)
DOI: 10.1021/acs.chemmater.9b04614The existence and impact of persistent ferroelectric domains in MAPbI3
L.M. Garten, D.T. Moore, S.U. Nanayakkara, O.G. Reid, S. Dwaraknath, P. Schulz, J. Wands, A. Rockett, B. Newell, K. Persson, S. Trolier-McKinstry, and D.S. Ginley, Science Advances, 5 (2019).
DOI: 10.1126/sciadv.aas9311Structural basis for metastability in amorphous calcium barium carbonate (ACBC)
M.L. Whittaker, W. Sun, K.A. DeRocher, S. Jayaraman, G. Ceder, and D. Jester, Advanced Functional Materials, 28 (2018).
DOI: 10.1002/adfm.201704202Theory-guided synthesis of a metastable lead-free piezoelectric polymorph
L.M. Garten, S. Dwaraknath, J. Walker, J.S. Mangum, P.F. Ndione, Y.U. Park, D.A. Beaton, V. Gopalan, B.P. Gorman, L.T. Schelhas, M.F. Toney, S. Trolier-McKinstry, K. Persson, and D.S. Ginley, Advanced Materials, 30, 1800559 (2018).
DOI: 10.1002/adma.201800559
Other CNGMD Publications
Opto-electronic properties of Co-Zn-Ni-O films deposited by RF-sputtering at ambient-temperature
J.C. Ford, A. Zakutayev, P.F. Ndione, A.K. Sigdel, N.E. Widjonarko, P.A. Parilla, B. van Zeghbroeck, J.J. Berry, D.S. Ginley, and J.D. Perkins, Journal of Alloys and Compounds, 801, 409 (2019).
DOI: 10.1016/j.jallcom.2019.05.275An inter-laboratory study of Zn-Sn-Ti-O thin films using high-throughput experimental methods
J. Hattrick-Simpers, A. Zakutayev, S. Barron, Z. Trautt, N. Nguyen, K. Choudhary, B. DeCost, C. Phillips, G. Kusne, F. Yi, A. Mehta, I. Takeuchi, J. Perkins, and M. Green, ACS Combinatorial Science, on-line (2019).
DOI: 10.1021/acscombsci.8b00158Bi-containing n-FeWO4 thin films provide the largest photovoltage and highest stability for a sub-2 eV band gap photoanode
L. Zhou, A. Shinde, S.K. Suram, H.S. Stein, S.R. Bauers, A. Zakutayev, J.S. DuChene, G. Liu, E.A. Peterson, J.B. Neaton, and J.M. Gregoire, ACS Energy Letters, 3, 2769 (2018).
DOI: 10.1021/acsenergylett.8b01514Interplay between composition, electronic structure, disorder, and doping due to dual sublattice mixing in nonequilibrium synthesis of ZnSnN2:O
J. Pan, J. Cordell, G.J. Tucker, A.C. Tamboli, A. Zakutayev, and S. Lany, Advanced Materials, 31, 1807406 (2019).
DOI: 10.1002/adma.201807406Electron doping of proposed kagome quantum spin liquid produces localized states in the band gap
Q. Liu, Q. Yao, Z.A. Kelly, C.M. Pasco, T.M. McQueen, S. Lany, and A. Zunger, Physical Review Letters, 121 (2018).
DOI: 10.1103/PhysRevLett.121.186402Assessing high-throughput descriptors for prediction of transparent conductors
R. Woods-Robinson, D. Broberg, A. Faghaninia, A. Jain, S. Dwaraknath, and K.A. Persson, Chemistry of Materials, 30, 8375 (2018).
DOI: 10.1021/acs.chemmater.8b03529Vapor deposition of transparent, p-type cuprous iodide via a two-step conversion process
R. Heasley, L.M. Davis, D. Chua, C.M. Chang, and R.G. Gordon, ACS Applied Energy Materials, 1, 6953 (2018).
DOI: 10.1021/acsaem.8b01363Obtaining a low and wide atomic layer deposition window (150-275 °C) for In2O3 films using an InIII amidinate and H2O
S.B. Kim, A. Jayaraman, D. Chua, L.M. Davis, S.-L. Zheng, X. Zhao, S. Lee, and R.G. Gordon, Chem. Eur. J., 24, 9525 (2018).
DOI: 10.1002/chem.201802317Total ionizing dose responses of GaN-based HEMTs with different channel thicknesses and MOSHEMTs with epitaxial MgCaO as gate dielectric
M.A. Bhuiyan, H. Zhou, S.J. Chang, X. Lou, X. Gong, R. Jiang, H. Gong, E.X. Zhang, C.H. Won, J.W. Lim, J.H. Lee, R.G. Gordon, R.A. Reed, D.M. Fleetwood, P. Ye, and T.P. Ma, IEEE Transactions on Nuclear Science, 65, 46 (2018).
DOI: 10.1109/TNS.2017.2774928Direct-liquid-evaporation chemical vapor deposition of nanocrystalline cobalt metal for nanoscale copper interconnect encapsulation
J. Feng, X. Gong, X. Lou, and R. Gordon, Applied Materials & Interfaces, 9, 10914 (2017).
DOI: 10.1021/acsami.7b01327Amorphous oxides as electron transport layers in Cu(In,Ga)Se2 superstrate devices
M.D. Heinemann, M.F.A.M. van Hest, M. Contreras, J.D. Perkins, A. Zakutayev, C.A. Kaufmann, T. Unold, D.S. Ginley, and J.J. Berry, physica status solidi (a), 1600870 (2017).
DOI: 10.1002/pssa.201600870Electronic structure of Cu2O, Cu4O3 and CuO: A joint experimental and theoretical study
Y. Wang, S. Lany, J. Ghangaja, Y. Fagot, Y. P. Chen, F. Soldera, D. Howart, F. Mucklich, and J.F. Pierson, Physical Review B, 94, (2016).
DOI: 10.1103/PhysRevB.94.245418Tuning the physical properties of amorphous In-Zn-Sn-O thin films using combinatorial sputtering
P.F. Ndione, A. Zakutayev, M. Kumar, C.E. Packard, J.J. Berry, J.D. Perkins, and D.S. Ginley, MRS Communications, 6, 360 (2016).
DOI: 10.1557/mrc.2016.57Band-diagram and rate analysis of thin-film spinel LiMn2O4 formed by electrochemical conversion of ALD-grown MnO
M.J. Young, H.-D. Schnabel, A.M. Holder, S.M. George, and C.B. Musgrave, Advanced Functional Materials, 26, (2016).
DOI: 10.1002/adfm.201602773High performance InAlN/GaN MOSHEMTs enabled by atomic layer epitaxial MgCaO as gate dielectric
H. Zhou, X. Lou, N.J. Conrad, M. Si, H. Wu, S. Alghamdi, S. Guo, R.G. Gordon, and P.D. Ye, IEEE Electron Device Letters, 37 (2016).
DOI: 10.1109/LED.2016.2537198Revisiting the valence and conduction band size dependence of PbS quantum dot thin films
E.M. Miller, D.M. Kroupa, J. Zhang, P. Schulz, A.R. Marshall, A. Kahn, S. Lany, J.M. Luther, M.C. Beard, C.L. Perkins, and J. van de Lagemaat, ACS Nano, 10 (2016).
DOI: 10.1021/acsnano.5b06833First-principles design and analysis of an efficient, Pb-free ferroelectric photovoltaic absorber derived from ZnSnO3
B. Kolb and A.M. Kolpak, Chemistry of Materials, 27, 5899 (2015).
DOI: 10.1021/acs.chemmater.5b01601Semiconducting transition metal oxides ( CNGMD Highlight)
S. Lany, Journal of Physics: Condensed Matter 27, 283203 (2015).
DOI: 10.1088/0953-8984/27/28/283203
