Assessing High-Throughput Descriptors for Prediction of Transparent Conductors

Woods-Robinson, Rachel; Broberg, Danny; Faghaninia, Alireza; Jain, Anubhav; Dwaraknath, Shyam S.; Persson, Kristin A.

doi:10.1021/acs.chemmater.8b03529

Title: Assessing High-Throughput Descriptors for Prediction of Transparent Conductors

Journal Article · Tue Oct 30 00:00:00 EDT 2018 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.8b03529· OSTI ID:1571125

^[1]; Broberg, Danny ^[2]; Faghaninia, Alireza ^[3]; Jain, Anubhav ^[3]; Dwaraknath, Shyam S. ^[3];

^[3]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
Univ. of California, Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

The growth of materials databases has offered significant quantities of data to mine for new energy materials using high-throughput screening methodologies. One application of interest to energy and optoelectronics is the prediction of new high performing p-type transparent conductors (TCs). Yet, screening methods for such materials have never been validated over the breadth of computed materials properties. In this study, we compile an experimental data set of 74 bulk crystal structures corresponding to known state-of-the-art n-type and p-type TCs and compute a series of corresponding computational descriptor properties. Our goals are to (1) compare computational descriptors to experimentally demonstrated properties of real materials in the data set, (2) determine the ability of ground state, density functional theory (DFT)-based computational screening methodologies to identify these experimentally realized TCs, and (3) use this understanding to estimate reasonable screening cutoffs for four commonly used descriptors. First, stability calculations demonstrate that most materials in the data set have an energy above the convex hull (E_hull) of <100 meV/atom, and we also propose a Pourbaix analysis technique to estimate moisture stability. Second, we find a lenient cutoff for the DFT PBE band gap of 0.5 eV is sufficient to include a majority of the wide gap candidates and exclude narrow gap compounds. Next, the effective mass, m*, is found to correlate weakly to conductivity in the p-type materials as compared with n-type materials, which may motivate an increase in the m* cutoff as well. Lastly, we perform an uncertainty analysis and literature comparison for the branch point energy (BPE), a qualitative descriptor for dopability. We discover the BPEs of most n-type materials to lie near the conduction band and those of most p-type materials to lie at midgap; this is a significant distinction, implying BPE to be a more definitive descriptor for n-type TC materials. By assessing the validity of this simple screening methodology via comparing experimental data to computational descriptors, we aim to motivate and strengthen future materials discovery efforts in the field of transparent conductors and beyond.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1571125

Journal Information:: Chemistry of Materials, Vol. 30, Issue 22; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 52 works

Citation information provided by
Web of Science

References (108)

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115104	journal	March 2012
Band-structure calculations for the 3 $d$ transition metal oxides in $G W$ Lany, Stephan Physical Review B, Vol. 87, Issue 8 https://doi.org/10.1103/PhysRevB.87.085112	journal	February 2013
Semiconducting transition metal oxides Lany, Stephan Journal of Physics: Condensed Matter, Vol. 27, Issue 28 https://doi.org/10.1088/0953-8984/27/28/283203	journal	June 2015
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations Curtarolo, Stefano; Setyawan, Wahyu; Wang, Shidong Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.002	journal	June 2012
High-Throughput Computational Screening of New Li-Ion Battery Anode Materials Kirklin, Scott; Meredig, Bryce; Wolverton, Chris Advanced Energy Materials, Vol. 3, Issue 2 https://doi.org/10.1002/aenm.201200593	journal	September 2012
Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods Korth, Martin Phys. Chem. Chem. Phys., Vol. 16, Issue 17 https://doi.org/10.1039/C4CP00547C	journal	January 2014
Computational screening of perovskite metal oxides for optimal solar light capture Castelli, Ivano E.; Olsen, Thomas; Datta, Soumendu Energy Environ. Sci., Vol. 5, Issue 2 https://doi.org/10.1039/C1EE02717D	journal	January 2012
Properties of transparent conducting oxides formed from CdO and ZnO alloyed with SnO2 and In2O3 Wu, X.; Coutts, T. J.; Mulligan, W. P. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 15, Issue 3 https://doi.org/10.1116/1.580429	journal	May 1997
Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS ₃ Kuhar, Korina; Crovetto, Andrea; Pandey, Mohnish Energy & Environmental Science, Vol. 10, Issue 12 https://doi.org/10.1039/C7EE02702H	journal	January 2017
High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices Kuhar, Korina; Pandey, Mohnish; Thygesen, Kristian S. ACS Energy Letters, Vol. 3, Issue 2 https://doi.org/10.1021/acsenergylett.7b01312	journal	January 2018
Computational predictions of energy materials using density functional theory Jain, Anubhav; Shin, Yongwoo; Persson, Kristin A. Nature Reviews Materials, Vol. 1, Issue 1 https://doi.org/10.1038/natrevmats.2015.4	journal	January 2016
Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies Green, M. L.; Choi, C. L.; Hattrick-Simpers, J. R. Applied Physics Reviews, Vol. 4, Issue 1 https://doi.org/10.1063/1.4977487	journal	March 2017
Inverse design in search of materials with target functionalities Zunger, Alex Nature Reviews Chemistry, Vol. 2, Issue 4 https://doi.org/10.1038/s41570-018-0121	journal	March 2018
Highly electrically conductive indium–tin–oxide thin films epitaxially grown on yttria-stabilized zirconia (100) by pulsed-laser deposition Ohta, Hiromichi; Orita, Masahiro; Hirano, Masahiro Applied Physics Letters, Vol. 76, Issue 19 https://doi.org/10.1063/1.126461	journal	May 2000
Structure and properties of tin-doped indium oxide thin films prepared by reactive electron-beam evaporation with a zone-confining arrangement Rauf, I. A. Journal of Applied Physics, Vol. 79, Issue 8 https://doi.org/10.1063/1.361882	journal	January 1996
Textured Fluorine-Doped Tin Dioxide Films formed by Chemical Vapour Deposition Bhachu, Davinder S.; Waugh, Mathew R.; Zeissler, Katharina Chemistry - A European Journal, Vol. 17, Issue 41 https://doi.org/10.1002/chem.201100399	journal	September 2011
Physical properties of highly oriented spray-deposited fluorine-doped tin dioxide films as transparent conductor Agashe, Chitra; Hüpkes, J.; Schöpe, G. Solar Energy Materials and Solar Cells, Vol. 93, Issue 8 https://doi.org/10.1016/j.solmat.2009.01.021	journal	August 2009
Transparent zinc oxide films prepared by electrochemical reaction Izaki, Masanobu; Omi, Takashi Applied Physics Letters, Vol. 68, Issue 17 https://doi.org/10.1063/1.116160	journal	April 1996
Low resistivity transparent conducting Al-doped ZnO films prepared by pulsed laser deposition Agura, Hideaki; Suzuki, Akio; Matsushita, Tatsuhiko Thin Solid Films, Vol. 445, Issue 2 https://doi.org/10.1016/S0040-6090(03)01158-1	journal	December 2003
Transparent Electrodes for Efficient Optoelectronics Morales-Masis, Monica; De Wolf, Stefaan; Woods-Robinson, Rachel Advanced Electronic Materials, Vol. 3, Issue 5 https://doi.org/10.1002/aelm.201600529	journal	March 2017
Effect of excess oxygen on the electrical properties of transparent p-type conducting CuAlO thin films Banerjee, A.; Ghosh, C.; Chattopadhyay, K. Solar Energy Materials and Solar Cells, Vol. 89, Issue 1 https://doi.org/10.1016/j.solmat.2005.01.003	journal	October 2005
Transparent and semitransparent conducting film deposition by reactive-environment, hollow cathode sputtering Delahoy, A. E.; Guo, S. Y. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 23, Issue 4 https://doi.org/10.1116/1.1894423	journal	July 2005
P-type electrical conduction in transparent thin films of CuAlO2 Kawazoe, Hiroshi; Yasukawa, Masahiro; Hyodo, Hiroyuki Nature, Vol. 389, Issue 6654 https://doi.org/10.1038/40087	journal	October 1997
Electronic structure and optoelectronic properties of transparent p-type conducting CuAlO[sub 2] Yanagi, Hiroshi; Inoue, Shin-ichiro; Ueda, Kazushige Journal of Applied Physics, Vol. 88, Issue 7 https://doi.org/10.1063/1.1308103	journal	January 2000
CuBO2: A p-type transparent oxide Snure, Michael; Tiwari, Ashutosh Applied Physics Letters, Vol. 91, Issue 9 https://doi.org/10.1063/1.2778755	journal	August 2007
Optical and electronic properties of delafossite CuBO ₂ p -type transparent conducting oxide Ruttanapun, Chesta Journal of Applied Physics, Vol. 114, Issue 11 https://doi.org/10.1063/1.4821960	journal	September 2013
p -type conductivity in CuCr1−xMgxO2 films and powders Nagarajan, R.; Draeseke, A. D.; Sleight, A. W. Journal of Applied Physics, Vol. 89, Issue 12 https://doi.org/10.1063/1.1372636	journal	June 2001
Synthesis of nanocrystalline Cu deficient CuCrO ₂ – a high figure of merit p-type transparent semiconductor Farrell, Leo; Norton, Emma; Smith, Christopher M. Journal of Materials Chemistry C, Vol. 4, Issue 1 https://doi.org/10.1039/C5TC03161C	journal	January 2016
A scheme of simultaneous cationic–anionic substitution in CuCrO ₂ for transparent and superior p -type transport Mandal, Prasanta; Mazumder, Nilesh; Saha, Subhajit Journal of Physics D: Applied Physics, Vol. 49, Issue 27 https://doi.org/10.1088/0022-3727/49/27/275109	journal	June 2016
Optoelectronic properties of Cu1−xPtxFeO2 (0 ≤ x ≤ 0.05) delafossite for p-type transparent conducting oxide Ruttanapun, Chesta; Prachamon, Wutthisak; Wichainchai, Aree Current Applied Physics, Vol. 12, Issue 1 https://doi.org/10.1016/j.cap.2011.05.028	journal	January 2012
Electrochemical Synthesis of p-Type CuFeO ₂ Electrodes for Use in a Photoelectrochemical Cell Read, Carrie G.; Park, Yiseul; Choi, Kyoung-Shin The Journal of Physical Chemistry Letters, Vol. 3, Issue 14 https://doi.org/10.1021/jz300709t	journal	July 2012
Structural, electronic band transition and optoelectronic properties of delafossite CuGa1−xCrxO2 (0 ≤ x ≤ 1) solid solution films grown by the sol–gel method Han, Meijie; Jiang, Kai; Zhang, Jinzhong Journal of Materials Chemistry, Vol. 22, Issue 35 https://doi.org/10.1039/c2jm33027j	journal	January 2012
Transparent p -type conducting CuScO2+x films Duan, N.; Sleight, A. W.; Jayaraj, M. K. Applied Physics Letters, Vol. 77, Issue 9 https://doi.org/10.1063/1.1289906	journal	August 2000
P-type conductivity in transparent oxides and sulfide fluorides Yanagi, H.; Park, S.; Draeseke, A. D. Journal of Solid State Chemistry, Vol. 175, Issue 1 https://doi.org/10.1016/S0022-4596(03)00095-1	journal	October 2003
p-Type transparent thin films of CuY1−xCaxO2 Jayaraj, M. K.; Draeseke, A. D.; Tate, J. Thin Solid Films, Vol. 397, Issue 1-2 https://doi.org/10.1016/S0040-6090(01)01362-1	journal	October 2001
Cation off-stoichiometry leads to high $p$ -type conductivity and enhanced transparency in Co $_{2}$ ZnO $_{4}$ and Co $_{2}$ NiO $_{4}$ thin films Zakutayev, A.; Paudel, T. R.; Ndione, P. F. Physical Review B, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevB.85.085204	journal	February 2012
ZnIr2O4, a p-type transparent oxide semiconductor in the class of spinel zinc-d6-transition metal oxide Dekkers, Matthijn; Rijnders, Guus; Blank, Dave H. A. Applied Physics Letters, Vol. 90, Issue 2 https://doi.org/10.1063/1.2431548	journal	January 2007
Transparent p -type semiconductor: LaCuOS layered oxysulfide Ueda, K.; Inoue, S.; Hirose, S. Applied Physics Letters, Vol. 77, Issue 17 https://doi.org/10.1063/1.1319507	journal	October 2000
Degenerate p-type conductivity in wide-gap LaCuOS1−xSex (x=0–1) epitaxial films Hiramatsu, Hidenori; Ueda, Kazushige; Ohta, Hiromichi Applied Physics Letters, Vol. 82, Issue 7 https://doi.org/10.1063/1.1544643	journal	February 2003
Identification and design principles of low hole effective mass p-type transparent conducting oxides Hautier, Geoffroy; Miglio, Anna; Ceder, Gerbrand Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3292	journal	August 2013
High-Mobility Bismuth-based Transparent p -Type Oxide from High-Throughput Material Screening Bhatia, Amit; Hautier, Geoffroy; Nilgianskul, Tan Chemistry of Materials, Vol. 28, Issue 1 https://doi.org/10.1021/acs.chemmater.5b03794	journal	December 2015
High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide Varley, Joel B.; Miglio, Anna; Ha, Viet-Anh Chemistry of Materials, Vol. 29, Issue 6 https://doi.org/10.1021/acs.chemmater.6b04663	journal	November 2016
Easily doped p-type, low hole effective mass, transparent oxides Sarmadian, Nasrin; Saniz, Rolando; Partoens, Bart Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep20446	journal	February 2016
Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors Williamson, Benjamin A. D.; Buckeridge, John; Brown, Jennilee Chemistry of Materials, Vol. 29, Issue 6 https://doi.org/10.1021/acs.chemmater.6b03306	journal	October 2016
High-throughput search of ternary chalcogenides for p-type transparent electrodes Shi, Jingming; Cerqueira, Tiago F. T.; Cui, Wenwen Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep43179	journal	March 2017
Thermodynamic limit for synthesis of metastable inorganic materials Aykol, Muratahan; Dwaraknath, Shyam S.; Sun, Wenhao Science Advances, Vol. 4, Issue 4 https://doi.org/10.1126/sciadv.aaq0148	journal	April 2018
The thermodynamic scale of inorganic crystalline metastability Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping Science Advances, Vol. 2, Issue 11 https://doi.org/10.1126/sciadv.1600225	journal	November 2016
Electrochemical Stability of Metastable Materials Singh, Arunima K.; Zhou, Lan; Shinde, Aniketa Chemistry of Materials, Vol. 29, Issue 23 https://doi.org/10.1021/acs.chemmater.7b03980	journal	November 2017
An ab initio electronic transport database for inorganic materials Ricci, Francesco; Chen, Wei; Aydemir, Umut Scientific Data, Vol. 4, Issue 1 https://doi.org/10.1038/sdata.2017.85	journal	July 2017
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability Hautier, Geoffroy; Ong, Shyue Ping; Jain, Anubhav Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155208	journal	April 2012
Molecular design of hole transport materials for obtaining high durability in organic electroluminescent diodes Adachi, Chihaya; Nagai, Kazukiyo; Tamoto, Nozomu Applied Physics Letters, Vol. 66, Issue 20 https://doi.org/10.1063/1.113123	journal	May 1995
Transparent Conducting Silver Nanowire Networks van de Groep, Jorik; Spinelli, Pierpaolo; Polman, Albert Nano Letters, Vol. 12, Issue 6 https://doi.org/10.1021/nl301045a	journal	May 2012
Intrinsic Transparent Conductors without Doping Zhang, Xiuwen; Zhang, Lijun; Perkins, John D. Physical Review Letters, Vol. 115, Issue 17 https://doi.org/10.1103/PhysRevLett.115.176602	journal	October 2015
Electrical and optical properties of amorphous indium zinc oxide films Ito, N.; Sato, Y.; Song, P. K. Thin Solid Films, Vol. 496, Issue 1 https://doi.org/10.1016/j.tsf.2005.08.257	journal	February 2006
Data Mined Ionic Substitutions for the Discovery of New Compounds Hautier, Geoffroy; Fischer, Chris; Ehrlacher, Virginie Inorganic Chemistry, Vol. 50, Issue 2 https://doi.org/10.1021/ic102031h	journal	January 2011
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows Mathew, Kiran; Montoya, Joseph H.; Faghaninia, Alireza Computational Materials Science, Vol. 139 https://doi.org/10.1016/j.commatsci.2017.07.030	journal	November 2017
Solution-Processed p-Type Transparent Conducting BaCu ₂ S ₂ Thin Film Wang, Yaoming; Liu, Minling; Huang, Fuqiang Chemistry of Materials, Vol. 19, Issue 13 https://doi.org/10.1021/cm070235a	journal	June 2007
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states Persson, Kristin A.; Waldwick, Bryn; Lazic, Predrag Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235438	journal	June 2012
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
BoltzTraP. A code for calculating band-structure dependent quantities Madsen, Georg K. H.; Singh, David J. Computer Physics Communications, Vol. 175, Issue 1 https://doi.org/10.1016/j.cpc.2006.03.007	journal	July 2006
Nonequilibrium current fluctuations in semiconductors: A Boltzmann-equation – Green-function approach Stanton, Christopher J.; Wilkins, John W. Physical Review B, Vol. 35, Issue 18 https://doi.org/10.1103/PhysRevB.35.9722	journal	June 1987
High Stability and Efficiency of GaN Photocatalyst for Hydrogen Generation from Water Hayashi, Tomoe; Deura, Momoko; Ohkawa, Kazuhiro Japanese Journal of Applied Physics, Vol. 51 https://doi.org/10.1143/JJAP.51.112601	journal	October 2012
Structural analysis of homologous series of Zn _k In ₂ O _k ₊ ₃ ( k =3, 5, 7) and Zn _k InGaO _k ₊ ₃ ( k =1, 3, 5) as thermoelectric materials Moriga, T.; Ishida, K.; Yamamoto, K. Materials Research Innovations, Vol. 13, Issue 3 https://doi.org/10.1179/143307509X441531	journal	September 2009
The phase relations in the In2O3Fe2ZnO4ZnO system at 1350°C Nakamura, Masaki; Kimizuka, Noboru; Mohri, Takahiko Journal of Solid State Chemistry, Vol. 86, Issue 1 https://doi.org/10.1016/0022-4596(90)90110-J	journal	May 1990
Stability of transparent conducting oxide films for use at high temperatures Minami, Tadatsugu; Miyata, Toshihiro; Yamamoto, Takashi Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 17, Issue 4 https://doi.org/10.1116/1.581897	journal	July 1999
Redox-Mediated Stabilization in Zinc Molybdenum Nitrides Arca, Elisabetta; Lany, Stephan; Perkins, John D. Journal of the American Chemical Society, Vol. 140, Issue 12 https://doi.org/10.1021/jacs.7b12861	journal	February 2018
Optical Properties and Electronic Structure of Amorphous Germanium Tauc, J.; Grigorovici, R.; Vancu, A. physica status solidi (b), Vol. 15, Issue 2 https://doi.org/10.1002/pssb.19660150224	journal	January 1966
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional Heyd, Jochen; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192 https://doi.org/10.1063/1.1760074	journal	July 2004
Efficient Band Gap Prediction for Solids Chan, M. K. Y.; Ceder, G. Physical Review Letters, Vol. 105, Issue 19 https://doi.org/10.1103/PhysRevLett.105.196403	journal	November 2010
Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment Yan, Qimin; Yu, Jie; Suram, Santosh K. Proceedings of the National Academy of Sciences, Vol. 114, Issue 12 https://doi.org/10.1073/pnas.1619940114	journal	March 2017
Assessing Tauc Plot Slope Quantification: ZnO Thin Films as a Model System Coulter, Jennifer B.; Birnie, Dunbar P. physica status solidi (b), Vol. 255, Issue 3 https://doi.org/10.1002/pssb.201700393	journal	September 2017
Electrodynamics of Solids Dressel, Martin; Grüner, George Cambridge University Press https://doi.org/10.1017/CBO9780511606168	book	January 2010
The Interpretation of the Properties of Indium Antimonide Moss, T. S. Proceedings of the Physical Society. Section B, Vol. 67, Issue 10 https://doi.org/10.1088/0370-1301/67/10/306	journal	October 1954
Anomalous Optical Absorption Limit in InSb Burstein, Elias Physical Review, Vol. 93, Issue 3 https://doi.org/10.1103/PhysRev.93.632	journal	February 1954
Transparent Conducting Oxides for Photovoltaics: Manipulation of Fermi Level, Work Function and Energy Band Alignment Klein, Andreas; Körber, Christoph; Wachau, André Materials, Vol. 3, Issue 11 https://doi.org/10.3390/ma3114892	journal	November 2010
Direct observation of conduction band plasmons and the related Burstein-Moss shift in highly doped semiconductors: A STEM-EELS study of Ga-doped ZnO Granerød, Cecilie S.; Bilden, Sindre R.; Aarholt, Thomas Physical Review B, Vol. 98, Issue 11 https://doi.org/10.1103/PhysRevB.98.115301	journal	September 2018
Infra-red Absorption in Semiconductors Fan, H. Y. Reports on Progress in Physics, Vol. 19, Issue 1 https://doi.org/10.1088/0034-4885/19/1/304	journal	January 1956
Room-temperature excitons in wide-gap layered-oxysulfide semiconductor: LaCuOS Ueda, K.; Inoue, S.; Hosono, H. Applied Physics Letters, Vol. 78, Issue 16 https://doi.org/10.1063/1.1364656	journal	April 2001
Hall measurements on low-mobility thin films Werner, Florian Journal of Applied Physics, Vol. 122, Issue 13 https://doi.org/10.1063/1.4990470	journal	October 2017
Electronic Band Structure of Transparent Conductor: Nb-Doped Anatase TiO ₂ Hitosugi, Taro; Kamisaka, Hideyuki; Yamashita, Koichi Applied Physics Express, Vol. 1 https://doi.org/10.1143/APEX.1.111203	journal	November 2008
NbO2F: An oxyfluoride phase with wide band gap and electrochromic properties Mizoguchi, Hiroshi; Orita, Masahiro; Hirano, Masahiro Applied Physics Letters, Vol. 80, Issue 25 https://doi.org/10.1063/1.1489703	journal	June 2002
Effects of substrate temperature on the properties of Ga-doped ZnO by pulsed laser deposition Park, Sang-Moo; Ikegami, Tomoaki; Ebihara, Kenji Thin Solid Films, Vol. 513, Issue 1-2 https://doi.org/10.1016/j.tsf.2006.01.051	journal	August 2006
Resistivity of polycrystalline zinc oxide films: current status and physical limit Ellmer, K. Journal of Physics D: Applied Physics, Vol. 34, Issue 21 https://doi.org/10.1088/0022-3727/34/21/301	journal	October 2001
Scattering mechanisms of charge carriers in transparent conducting oxide films Zhang, D. H.; Ma, H. L. Applied Physics A Materials Science and Processing, Vol. 62, Issue 5 https://doi.org/10.1007/BF01567122	journal	May 1996
Li-Doped Cr ₂ MnO ₄ : A New p-Type Transparent Conducting Oxide by Computational Materials Design Peng, Haowei; Zakutayev, Andriy; Lany, Stephan Advanced Functional Materials, Vol. 23, Issue 42 https://doi.org/10.1002/adfm.201300807	journal	May 2013
Room-temperature synthesized copper iodide thin film as degenerate p-type transparent conductor with a boosted figure of merit Yang, Chang; Kneiβ, Max; Lorenz, Michael Proceedings of the National Academy of Sciences, Vol. 113, Issue 46 https://doi.org/10.1073/pnas.1613643113	journal	November 2016
Role of self-trapping in luminescence and $p$ -type conductivity of wide-band-gap oxides Varley, J. B.; Janotti, A.; Franchini, C. Physical Review B, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevB.85.081109	journal	February 2012
Practical doping principles Zunger, Alex Applied Physics Letters, Vol. 83, Issue 1 https://doi.org/10.1063/1.1584074	journal	July 2003
Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations Schleife, A.; Fuchs, F.; Rödl, C. Applied Physics Letters, Vol. 94, Issue 1 https://doi.org/10.1063/1.3059569	journal	January 2009
Descriptor-Based Approach for the Prediction of Cation Vacancy Formation Energies and Transition Levels Varley, Joel B.; Samanta, Amit; Lordi, Vincenzo The Journal of Physical Chemistry Letters, Vol. 8, Issue 20 https://doi.org/10.1021/acs.jpclett.7b02333	journal	October 2017
Structural, optical, and electrical properties of strained La-doped SrTiO ₃ films Choi, Miri; Posadas, Agham B.; Rodriguez, Cesar A. Journal of Applied Physics, Vol. 116, Issue 4 https://doi.org/10.1063/1.4891225	journal	July 2014
Electrical and Optical Properties of Transparent Conducting p -Type SrTiO ₃ Thin Films Huang, Wei; Nechache, Riad; Li, Shun Journal of the American Ceramic Society, Vol. 99, Issue 1 https://doi.org/10.1111/jace.13949	journal	October 2015
Metallic State in a Lime−Alumina Compound with Nanoporous Structure Kim, Sung Wng; Matsuishi, Satoru; Nomura, Takatoshi Nano Letters, Vol. 7, Issue 5 https://doi.org/10.1021/nl062717b	journal	May 2007
Origin of p -type doping difficulty in ZnO: The impurity perspective Park, C. H.; Zhang, S. B.; Wei, Su-Huai Physical Review B, Vol. 66, Issue 7 https://doi.org/10.1103/PhysRevB.66.073202	journal	August 2002
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs Lany, Stephan; Zunger, Alex Physical Review B, Vol. 78, Issue 23, Article No. 235104 https://doi.org/10.1103/PhysRevB.78.235104	journal	December 2008
Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides Lany, Stephan; Zunger, Alex Physical Review Letters, Vol. 98, Issue 4 https://doi.org/10.1103/PhysRevLett.98.045501	journal	January 2007
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R. Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.004	journal	May 2018
A computational framework for automation of point defect calculations Goyal, Anuj; Gorai, Prashun; Peng, Haowei Computational Materials Science, Vol. 130 https://doi.org/10.1016/j.commatsci.2016.12.040	journal	April 2017
Single crystal synthesis and electrical properties of CdSnO3, Cd2SnO4, In2TeO6 and Cdln2O4 Shannon, R. D.; Gillson, J. L.; Bouchard, R. J. Journal of Physics and Chemistry of Solids, Vol. 38, Issue 8 https://doi.org/10.1016/0022-3697(77)90126-3	journal	January 1977
Chemical Bath Deposition of p-Type Transparent, Highly Conducting (CuS) _x :(ZnS) _{1– x} Nanocomposite Thin Films and Fabrication of Si Heterojunction Solar Cells Xu, Xiaojie; Bullock, James; Schelhas, Laura T. Nano Letters, Vol. 16, Issue 3 https://doi.org/10.1021/acs.nanolett.5b05124	journal	February 2016

Cited By (4)

Transparent conducting materials discovery using high-throughput computing Brunin, Guillaume; Ricci, Francesco; Ha, Viet-Anh npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0200-5	journal	June 2019
New p-type Al-substituted SrSnO ₃ perovskites for TCO applications? Ben Amor, Leila; Belgacem, Besma; Filhol, Jean-Sébastien Chemical Communications, Vol. 56, Issue 17 https://doi.org/10.1039/c9cc09212a	journal	January 2020
Poisson ratio and bulk lattice constant of (Sr _0.25 La _0.75 )CrO ₃ from strained epitaxial thin films Han, Dong; Bouras, Mohamed; Botella, Claude Journal of Applied Physics, Vol. 126, Issue 8 https://doi.org/10.1063/1.5101049	journal	August 2019
Comparing metal oxide thin films as transparent p-type conductive electrodes Guillén, C.; Herrero, J. Materials Research Express, Vol. 7, Issue 1 https://doi.org/10.1088/2053-1591/ab600e	journal	December 2019

Similar Records

Empirical modeling of dopability in diamond-like semiconductors

Journal Article · Thu Dec 06 00:00:00 EST 2018 · npj Computational Materials · OSTI ID:1571125

Miller, Samuel A.; Dylla, Maxwell; Anand, Shashwat; +3 more

Designing transparent conductors using forbidden optical transitions

Journal Article · Wed Sep 06 00:00:00 EDT 2023 · Matter (Online) · OSTI ID:1571125

Woods-Robinson, Rachel; Xiong, Yihuang; Shen, Jimmy-Xuan; +6 more

Developing a FAIR digital ecosystem for DOE materials modeling

Technical Report · Tue Feb 22 00:00:00 EST 2022 · OSTI ID:1571125

Bazhirov, Timur

Related Subjects

36 MATERIALS SCIENCE

Title: Assessing High-Throughput Descriptors for Prediction of Transparent Conductors

Citation Formats

References (108)

Cited By (4)

Similar Records

Related Subjects