First-principles study of intrinsic and hydrogen point defects in the earth-abundant photovoltaic absorber Zn 3 P 2

Yuan, Zhenkun; Xiong, Yihuang; Hautier, Geoffroy

doi:10.1039/D3TA03697A

Title: First-principles study of intrinsic and hydrogen point defects in the earth-abundant photovoltaic absorber Zn ₃ P ₂

Journal Article · Wed Oct 04 00:00:00 EDT 2023 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/D3TA03697A· OSTI ID:2000764

^[1];

^[1]

Thayer School of Engineering, Dartmouth College, Hanover, New Hampshire 03755, USA

The shallow V _Zn acceptors are proposed as the source for p-type doping in the Zn ₃ P ₂ solar absorber. Not only V _Zn but also deep-level defects P _Zn and P _i have increased concentrations in non-stoichiometric, P-rich Zn ₃ P ₂ .

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Sponsoring Organization:: USDOE

OSTI ID:: 2000764

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Vol. 11 Journal Issue: 38; ISSN 2050-7488

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (78)

Hydrogen in Semiconductors Van de Walle, Chris G.; Neugebauer, Jörg Annual Review of Materials Research, Vol. 36, Issue 1 https://doi.org/10.1146/annurev.matsci.36.010705.155428	journal	August 2006
Zinc phosphide thin films grown by plasma assisted vapor phase deposition Suda, Toshikazu Journal of Crystal Growth, Vol. 99, Issue 1-4 https://doi.org/10.1016/0022-0248(90)90596-D	journal	January 1990
A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds Zhang, S. B.; Wei, Su-Huai; Zunger, Alex Journal of Applied Physics, Vol. 83, Issue 6 https://doi.org/10.1063/1.367120	journal	March 1998
Deep levels in low resistive Zn₃ P₂ Sierański, K.; Szatkowski, J.; Hajdusianek, A. physica status solidi (a), Vol. 214, Issue 5 https://doi.org/10.1002/pssa.201600553	journal	December 2016
Earth abundant materials for high efficiency heterojunction thin film solar cells Lee, Yun Seog; Bertoni, Mariana; Chan, Maria K. 2009 34th IEEE Photovoltaic Specialists Conference (PVSC) https://doi.org/10.1109/PVSC.2009.5411314	conference	June 2009
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
Deposition and properties of zinc phosphide films Chu, T. L.; Chu, Shirley S.; Murthy, K. Journal of Applied Physics, Vol. 54, Issue 4 https://doi.org/10.1063/1.332254	journal	April 1983
ShakeNBreak: Navigating the defect configurational landscape Mosquera-Lois, Irea; Kavanagh, Seán R.; Walsh, Aron Journal of Open Source Software, Vol. 7, Issue 80 https://doi.org/10.21105/joss.04817	journal	December 2022
Point defect engineering in thin-film solar cells Park, Ji Sang; Kim, Sunghyun; Xie, Zijuan Nature Reviews Materials, Vol. 3, Issue 7 https://doi.org/10.1038/s41578-018-0026-7	journal	June 2018
Chemical vapor deposition of zinc phosphide thin films Papazoglou, E.; Russell, T. W. F. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 5, Issue 6 https://doi.org/10.1116/1.574199	journal	November 1987
Statistics of the Recombinations of Holes and Electrons Shockley, W.; Read, W. T. Physical Review, Vol. 87, Issue 5 https://doi.org/10.1103/PhysRev.87.835	journal	September 1952
Effective and Noneffective Recombination Center Defects in Cu ₂ ZnSnS ₄ : Significant Difference in Carrier Capture Cross Sections Li, Jiqiang; Yuan, Zhen-Kun; Chen, Shiyou Chemistry of Materials, Vol. 31, Issue 3 https://doi.org/10.1021/acs.chemmater.8b03933	journal	January 2019
Identifying the ground state structures of point defects in solids Mosquera-Lois, Irea; Kavanagh, Seán R.; Walsh, Aron npj Computational Materials, Vol. 9, Issue 1 https://doi.org/10.1038/s41524-023-00973-1	journal	February 2023
Lone-pair effect on carrier capture in Cu ₂ ZnSnS ₄ solar cells Kim, Sunghyun; Park, Ji-Sang; Hood, Samantha N. Journal of Materials Chemistry A, Vol. 7, Issue 6 https://doi.org/10.1039/C8TA10130B	journal	January 2019
Comparative study of ab initio nonradiative recombination rate calculations under different formalisms Shi, Lin; Xu, Ke; Wang, Lin-Wang Physical Review B, Vol. 91, Issue 20 https://doi.org/10.1103/PhysRevB.91.205315	journal	May 2015
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. Physical Review Letters, Vol. 102, Issue 1 https://doi.org/10.1103/PhysRevLett.102.016402	journal	January 2009
Orientation ofZn3P2films via phosphidation of Zn precursors Katsube, Ryoji; Nose, Yoshitaro Journal of Crystal Growth, Vol. 459 https://doi.org/10.1016/j.jcrysgro.2016.11.040	journal	February 2017
MOCVD growth and properties of Zn3P2 and Cd3P2 films for thermal photovoltaic applications Hermann, A. Solar Energy Materials and Solar Cells, Vol. 82, Issue 1-2 https://doi.org/10.1016/j.solmat.2004.01.021	journal	May 2004
Electrical Properties of Zn3P2 at Room Temperature Sierański, K.; Szatkowski, J. Physica Status Solidi (a), Vol. 111, Issue 1 https://doi.org/10.1002/pssa.2211110154	journal	January 1989
Zn/P ratio and microstructure defines carrier density and electrical transport mechanism in earth-abundant Zn3-xP2+y thin films Paul, Rajrupa; Conti, Vanessa; Zamani, Mahdi Solar Energy Materials and Solar Cells, Vol. 252 https://doi.org/10.1016/j.solmat.2023.112194	journal	April 2023
Optical and electrical investigations of imperfection levels in Zn3P2 Misiewicz, J. Journal of Physics and Chemistry of Solids, Vol. 50, Issue 10 https://doi.org/10.1016/0022-3697(89)90502-7	journal	January 1989
Hydrogen as a Cause of Doping in Zinc Oxide Van de Walle, Chris G. Physical Review Letters, Vol. 85, Issue 5 https://doi.org/10.1103/PhysRevLett.85.1012	journal	July 2000
Zinc phosphide thin films grown by low pressure vapor phase deposition Suda, Toshikazu; Nishimoto, Toshiaki; Kurita, Shoichi Journal of Crystal Growth, Vol. 86, Issue 1-4 https://doi.org/10.1016/0022-0248(90)90755-A	journal	January 1988
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
Instilling defect tolerance in new compounds Walsh, Aron; Zunger, Alex Nature Materials, Vol. 16, Issue 10 https://doi.org/10.1038/nmat4973	journal	September 2017
High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications Broberg, Danny; Bystrom, Kyle; Srivastava, Shivani npj Computational Materials, Vol. 9, Issue 1 https://doi.org/10.1038/s41524-023-01015-6	journal	May 2023
Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion Andreasen, Jens Wenzel; Arca, Elisabetta; Bowers, Jake W. Faraday Discussions, Vol. 239 https://doi.org/10.1039/D2FD90057B	journal	January 2022
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors Lany, Stephan; Zunger, Alex Physical Review B, Vol. 80, Issue 8 https://doi.org/10.1103/PhysRevB.80.085202	journal	August 2009
Properties of zinc‐phosphide junctions and interfaces Casey, M. Sean; Fahrenbruch, Alan L.; Bube, Richard H. Journal of Applied Physics, Vol. 61, Issue 8 https://doi.org/10.1063/1.337841	journal	April 1987
van der Waals Epitaxy of Earth-Abundant Zn₃P₂ on Graphene for Photovoltaics Paul, Rajrupa; Humblot, Nicolas; Steinvall, Simon Escobar Crystal Growth & Design, Vol. 20, Issue 6 https://doi.org/10.1021/acs.cgd.0c00125	journal	April 2020
Photoluminescence-based measurements of the energy gap and diffusion length of Zn3P2 Kimball, Gregory M.; Müller, Astrid M.; Lewis, Nathan S. Applied Physics Letters, Vol. 95, Issue 11 https://doi.org/10.1063/1.3225151	journal	September 2009
Pseudomorphic growth and strain relaxation of α-Zn3P2 on GaAs(001) by molecular beam epitaxy Bosco, Jeffrey P.; Kimball, Gregory M.; Lewis, Nathan S. Journal of Crystal Growth, Vol. 363 https://doi.org/10.1016/j.jcrysgro.2012.10.054	journal	January 2013
Energetics of H and ${NH}_{2}$ on GaN(101¯0) and implications for the origin of nanopipe defects Northrup, John E.; Di Felice, R.; Neugebauer, Jörg Physical Review B, Vol. 56, Issue 8 https://doi.org/10.1103/PhysRevB.56.R4325	journal	August 1997
Zn₃P₂/ITO Heterojunction Solar Cells Suda, Toshikazu; Kobayashi, Mitsuyoshi; Kuroyanagi, Akio Japanese Journal of Applied Physics, Vol. 21, Issue S2 https://doi.org/10.7567/JJAPS.21S2.63	journal	January 1982
Zinc phosphide epitaxial growth by photo-MOCVD Kakishita, Kazuhiko; Aihara, Kunio; Suda, Toshikazu Applied Surface Science, Vol. 79-80 https://doi.org/10.1016/0169-4332(94)90423-5	journal	May 1994
Generalized Koopmans density functional calculations reveal the deep acceptor state of $N_{O}$ in ZnO Lany, Stephan; Zunger, Alex Physical Review B, Vol. 81, Issue 20 https://doi.org/10.1103/PhysRevB.81.205209	journal	May 2010
Carrier generation and collection in Zn3P2/InP heterojunction solar cells Paul, Rajrupa; Tabernig, Stefan W.; Reñé Sapera, Joel Solar Energy Materials and Solar Cells, Vol. 256 https://doi.org/10.1016/j.solmat.2023.112349	journal	July 2023
Zn3P2 epitaxial growth by MOCVD Kakishita, Kazuhiko; Ikeda, Shusaku; Suda, Toshikazu Journal of Crystal Growth, Vol. 115, Issue 1-4 https://doi.org/10.1016/0022-0248(91)90847-X	journal	December 1991
Growth of polycrystalline zinc phosphide thin films by reactive radio frequency magnetron sputtering Sharma, M.; Mushrush, M.; Wright, R. J. Thin Solid Films, Vol. 591 https://doi.org/10.1016/j.tsf.2015.08.022	journal	September 2015
Spectral response measurements of minority‐carrier diffusion length in Zn ₃ P ₂ Wyeth, N. Convers; Catalano, A. Journal of Applied Physics, Vol. 50, Issue 3 https://doi.org/10.1063/1.326122	journal	March 1979
Single crystal growth and characterization of zinc phosphide Kuroyanagi, Akio; Suda, Tosikazu Journal of Crystal Growth, Vol. 100, Issue 1-2 https://doi.org/10.1016/0022-0248(90)90601-G	journal	February 1990
Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment Wadia, Cyrus; Alivisatos, A. Paul; Kammen, Daniel M. Environmental Science & Technology, Vol. 43, Issue 6 https://doi.org/10.1021/es8019534	journal	March 2009
Optical properties of Zn ₃ P ₂ Fagen, E. A. Journal of Applied Physics, Vol. 50, Issue 10 https://doi.org/10.1063/1.325746	journal	October 1979
Deep levels in zinc phosphide Suda, Toshikazu; Bube, Richard H. Applied Physics Letters, Vol. 45, Issue 7 https://doi.org/10.1063/1.95400	journal	October 1984
Photoresponse of zinc phosphide thin films grown by ionized cluster beam deposition Kakishita, K.; Kondo, S.; Suda, T. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 121, Issue 1-4 https://doi.org/10.1016/S0168-583X(96)00590-3	journal	January 1997
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Mg doping and alloying in Zn3P2 heterojunction solar cells Kimball, Gregory M.; Lewis, Nathan S.; Atwater, Harry A. 2010 35th IEEE Photovoltaic Specialists Conference https://doi.org/10.1109/PVSC.2010.5614641	conference	June 2010
The electronic properties of point defects in earth-abundant photovoltaic material Zn3P2: A hybrid functional method study Yin, Wan-Jian; Yan, Yanfa Journal of Applied Physics, Vol. 113, Issue 1 https://doi.org/10.1063/1.4772708	journal	January 2013
Zinc phosphide‐zinc oxide heterojunction solar cells Nayar, P. S.; Catalano, A. Applied Physics Letters, Vol. 39, Issue 1 https://doi.org/10.1063/1.92537	journal	July 1981
Shallow versus Deep Nature of Mg Acceptors in Nitride Semiconductors Lyons, John L.; Janotti, Anderson; Van de Walle, Chris G. Physical Review Letters, Vol. 108, Issue 15 https://doi.org/10.1103/PhysRevLett.108.156403	journal	April 2012
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
First-principles calculations for point defects in solids Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.253	journal	March 2014
Zinc phosphide thin films grown by RF sputtering Suda, Toshikazu; Miyakawa, Tadashi; Kurita, Shoichi Journal of Crystal Growth, Vol. 86, Issue 1-4 https://doi.org/10.1016/0022-0248(90)90754-9	journal	January 1988
Defect dominated conductivity in Zn3P2 Catalano, A.; Hall, R. B. Journal of Physics and Chemistry of Solids, Vol. 41, Issue 6 https://doi.org/10.1016/0022-3697(80)90015-3	journal	January 1980
Growth and characterization of zinc phosphide crystals Fuke, Shunro; Takatsuka, Yuuji; Kuwahara, Kazuhiro Journal of Crystal Growth, Vol. 87, Issue 4 https://doi.org/10.1016/0022-0248(88)90106-6	journal	March 1988
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
Zn3P2 photovoltaic film growth for Zn3P2/ZnSe solar cell Kakishita, Kazuhiko; Aihara, Kunio; Suda, Toshikazu Solar Energy Materials and Solar Cells, Vol. 35 https://doi.org/10.1016/0927-0248(94)90159-7	journal	September 1994
Transport mechanisms for Mg/Zn3P2 junctions Wang, Faa-Ching; Fahrenbruch, Alan L.; Bube, Richard H. Journal of Applied Physics, Vol. 53, Issue 12 https://doi.org/10.1063/1.330402	journal	December 1982
First-principles theory of nonradiative carrier capture via multiphonon emission Alkauskas, Audrius; Yan, Qimin; Van de Walle, Chris G. Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075202	journal	August 2014
Electrostatics-based finite-size corrections for first-principles point defect calculations Kumagai, Yu; Oba, Fumiyasu Physical Review B, Vol. 89, Issue 19 https://doi.org/10.1103/PhysRevB.89.195205	journal	May 2014
Growth and characterization of indium-doped Zn₃P₂ bulk crystals Katsube, Ryoji; Hayashi, Hiroyuki; Nagaoka, Akira Japanese Journal of Applied Physics, Vol. 55, Issue 4 https://doi.org/10.7567/JJAP.55.041201	journal	February 2016
Identification of the Nitrogen Split Interstitial $(N − N)_{N}$ in GaN von Bardeleben, H. J.; Cantin, J. L.; Gerstmann, U. Physical Review Letters, Vol. 109, Issue 20 https://doi.org/10.1103/PhysRevLett.109.206402	journal	November 2012
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells Shockley, William; Queisser, Hans J. Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519 https://doi.org/10.1063/1.1736034	journal	March 1961
Polycrystalline Zn ₃ P ₂ Schottky barrier solar cells Bhushan, M.; Catalano, A. Applied Physics Letters, Vol. 38, Issue 1 https://doi.org/10.1063/1.92124	journal	January 1981
Ab initio density-functional supercell calculations of hydrogen defects in cubic SiC Aradi, B.; Gali, A.; Deák, P. Physical Review B, Vol. 63, Issue 24 https://doi.org/10.1103/PhysRevB.63.245202	journal	May 2001
Hydrogen in crystalline semiconductors Pearton, S. J.; Corbett, J. W.; Shi, T. S. Applied Physics A Solids and Surfaces, Vol. 43, Issue 3 https://doi.org/10.1007/BF00615975	journal	July 1987
Schottky solar cells on thin polycrystalline Zn₃P₂films Bhushan, M. Applied Physics Letters, Vol. 40, Issue 1 https://doi.org/10.1063/1.92921	journal	January 1982
Intrinsic defects and dopability of zinc phosphide Demers, Steven; van de Walle, Axel Physical Review B, Vol. 85, Issue 19 https://doi.org/10.1103/PhysRevB.85.195208	journal	May 2012
Efficient carrier transport in halide perovskites: theoretical perspectives Du, M. H. Journal of Materials Chemistry A, Vol. 2, Issue 24 https://doi.org/10.1039/C4TA01198H	journal	January 2014
First-principles study of self-trapped holes and acceptor impurities in ${Ga}_{2} O_{3}$ polymorphs Gake, Tomoya; Kumagai, Yu; Oba, Fumiyasu Physical Review Materials, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevMaterials.3.044603	journal	April 2019
Hydrogen in Crystalline Semiconductors Chevallier, J.; Aucouturier, M. Annual Review of Materials Science, Vol. 18, Issue 1 https://doi.org/10.1146/annurev.ms.18.080188.001251	journal	August 1988
Electron-Hole Recombination in Germanium Hall, R. N. Physical Review, Vol. 87, Issue 2 https://doi.org/10.1103/PhysRev.87.387	journal	July 1952
Universal alignment of hydrogen levels in semiconductors, insulators and solutions Van de Walle, Chris G.; Neugebauer, J. Nature, Vol. 423, Issue 6940 https://doi.org/10.1038/nature01665	journal	June 2003
Rotated domains in selective area epitaxy grown Zn₃P₂: formation mechanism and functionality Spadaro, Maria Chiara; Escobar Steinvall, Simon; Dzade, Nelson Y. Nanoscale, Vol. 13, Issue 44 https://doi.org/10.1039/D1NR06190A	journal	January 2021
The Growth of Zn3 P 2 by Metalorganic Chemical Vapor Deposition Long, Judith Journal of The Electrochemical Society, Vol. 130, Issue 3 https://doi.org/10.1149/1.2119791	journal	March 1983
Defect tolerance in halide perovskites: A first-principles perspective Zhang, Xie; Turiansky, Mark E.; Shen, Jimmy-Xuan Journal of Applied Physics, Vol. 131, Issue 9 https://doi.org/10.1063/5.0083686	journal	March 2022
II-VI compounds Madelung, Otfried Semiconductors: Data Handbook https://doi.org/10.1007/978-3-642-18865-7_4	book	January 2004
Stoichiometry modulates the optoelectronic functionality of zinc phosphide (Zn_3−xP_2+x) Stutz, Elias Z.; Ramanandan, Santhanu P.; Flór, Mischa Faraday Discussions, Vol. 239 https://doi.org/10.1039/D2FD00055E	journal	January 2022

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Title: First-principles study of intrinsic and hydrogen point defects in the earth-abundant photovoltaic absorber Zn ₃ P ₂