Metastable rocksalt ZnO is p -type dopable

Goyal, Anuj; Stevanović, Vladan

doi:10.1103/PhysRevMaterials.2.084603

Title: Metastable rocksalt ZnO is $p$ -type dopable

Journal Article · 20 August 2018 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.2.084603 · OSTI ID:1476978

Goyal, Anuj ^[1]; Stevanović, Vladan ^[1]

National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)

Despite decades of efforts, achieving p-type conductivity in the wide band gap ZnO in its ground-state wurtzite structure continues to be a challenge. Here we detail how p-type ZnO can be realized in a known metastable, high-pressure rocksalt phase (also wide-gap) with Li as an external dopant. Using modern defect theory, we predict Li to dope the rocksalt phase p-type by preferentially substituting for Zn and introducing shallow acceptor levels, resulting in predicted hole concentrations to exceed 1019cm-3. Formation of compensating donors like interstitial Li and unintentional hydrogen, ubiquitous in wurtzite phase, is inhibited by the close-packed nature of the rocksalt polymorph. Also, relatively high absolute valence band edge of rocksalt ZnO benefits low hole effective masses and hole delocalization. In addition to the technological significance, our results reveal polymorphism as a promising route to overcome strong doping asymmetry of wide band gap oxides.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1476978

Alternate ID(s):: OSTI ID: 1465234

Report Number(s):: NREL/JA-5K00-72568; PRMHAR

Journal Information:: Physical Review Materials, Vol. 2, Issue 8; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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References (46)

Trapping of cubic ZnO nanocrystallites at ambient conditions Decremps, F.; Pellicer-Porres, J.; Datchi, F. Applied Physics Letters, Vol. 81, Issue 25 https://doi.org/10.1063/1.1527696	journal	December 2002
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
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
Carbon nanomaterials for electronics, optoelectronics, photovoltaics, and sensing Jariwala, Deep; Sangwan, Vinod K.; Lauhon, Lincoln J. Chem. Soc. Rev., Vol. 42, Issue 7 https://doi.org/10.1039/C2CS35335K	journal	January 2013
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
Non-equilibrium origin of high electrical conductivity in gallium zinc oxide thin films Zakutayev, Andriy; Perry, Nicola H.; Mason, Thomas O. Applied Physics Letters, Vol. 103, Issue 23 https://doi.org/10.1063/1.4841355	journal	December 2013
Surprising stability of neutral interstitial hydrogen in diamond and cubic BN Lyons, J. L.; Van de Walle, C. G. Journal of Physics: Condensed Matter, Vol. 28, Issue 6 https://doi.org/10.1088/0953-8984/28/6/06LT01	journal	January 2016
Polymorphism, band-structure, band-lineup, and alloy energetics of the group II oxides and sulfides MgO, ZnO, CdO, MgS, ZnS, CdS Lany, Stephan SPIE OPTO, SPIE Proceedings https://doi.org/10.1117/12.2043587	conference	March 2014
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
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
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
A New Carbon Allotrope with Six-Fold Helical Chains in all-sp2 Bonding Networks Wang, Jian-Tao; Chen, Changfeng; Wang, Enge Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04339	journal	March 2014
APPLIED PHYSICS: Transparent Electronics Wager, John. F. Science, Vol. 300, Issue 5623 https://doi.org/10.1126/science.1085276	journal	May 2003
Fundamentals of zinc oxide as a semiconductor Janotti, Anderson; Van de Walle, Chris G. Reports on Progress in Physics, Vol. 72, Issue 12 https://doi.org/10.1088/0034-4885/72/12/126501	journal	October 2009
Solids, liquids, and gases under high pressure Mao, Ho-Kwang; Chen, Xiao-Jia; Ding, Yang Reviews of Modern Physics, Vol. 90, Issue 1 https://doi.org/10.1103/RevModPhys.90.015007	journal	March 2018
Nobel Lecture: Background story of the invention of efficient blue InGaN light emitting diodes Nakamura, Shuji Reviews of Modern Physics, Vol. 87, Issue 4 https://doi.org/10.1103/RevModPhys.87.1139	journal	October 2015
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Acceptors in ZnO McCluskey, Matthew D.; Corolewski, Caleb D.; Lv, Jinpeng Journal of Applied Physics, Vol. 117, Issue 11 https://doi.org/10.1063/1.4913827	journal	March 2015
Momentum-space formalism for the total energy of solids Ihm, J.; Zunger, A.; Cohen, M. L. Journal of Physics C: Solid State Physics, Vol. 12, Issue 21 https://doi.org/10.1088/0022-3719/12/21/009	journal	November 1979
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
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
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
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
p -type semiconducting properties in lithium-doped MgO single crystals Tardío, M. M.; Ramírez, R.; González, R. Physical Review B, Vol. 66, Issue 13 https://doi.org/10.1103/PhysRevB.66.134202	journal	October 2002
Effects of hole localization on limiting p -type conductivity in oxide and nitride semiconductors Lyons, J. L.; Janotti, A.; Van de Walle, C. G. Journal of Applied Physics, Vol. 115, Issue 1 https://doi.org/10.1063/1.4838075	journal	January 2014
Perspective: Oxide molecular-beam epitaxy rocks! Schlom, Darrell G. APL Materials, Vol. 3, Issue 6 https://doi.org/10.1063/1.4919763	journal	June 2015
Synthesis and thermal stability of cubic ZnO in the salt nanocomposites Sokolov, P. S.; Baranov, A. N.; Dobrokhotov, Zh. V. Russian Chemical Bulletin, Vol. 59, Issue 2 https://doi.org/10.1007/s11172-010-0082-7	journal	February 2010
Growth and stability of rocksalt Zn _1−x Mg _x O epilayers and ZnO/MgO superlattice on MgO (100) substrate by molecular beam epitaxy Lu, C. -Y. James; Tu, Y. -T.; Yan, T. The Journal of Chemical Physics, Vol. 144, Issue 21 https://doi.org/10.1063/1.4950885	journal	June 2016
High-pressure zinc oxide phase as visible-light-active photocatalyst with narrow band gap Razavi-Khosroshahi, Hadi; Edalati, Kaveh; Wu, Ji Journal of Materials Chemistry A, Vol. 5, Issue 38 https://doi.org/10.1039/C7TA05262F	journal	January 2017
Assessing capability of semiconductors to split water using ionization potentials and electron affinities only Stevanović, Vladan; Lany, Stephan; Ginley, David S. Physical Chemistry Chemical Physics, Vol. 16, Issue 8 https://doi.org/10.1039/c3cp54589j	journal	January 2014
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
A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion Carvalho, A.; Alkauskas, A.; Pasquarello, Alfredo Physical Review B, Vol. 80, Issue 19 https://doi.org/10.1103/PhysRevB.80.195205	journal	November 2009
The formation of a rock-salt type ZnO thin film by low-level alloying with MgO Kunisu, M.; Tanaka, I.; Yamamoto, T. Journal of Physics: Condensed Matter, Vol. 16, Issue 21 https://doi.org/10.1088/0953-8984/16/21/028	journal	May 2004
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
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
A comprehensive review of ZnO materials and devices Özgür, Ü.; Alivov, Ya. I.; Liu, C. Journal of Applied Physics, Vol. 98, Issue 4 https://doi.org/10.1063/1.1992666	journal	August 2005
Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites Brandt, Riley E.; Stevanović, Vladan; Ginley, David S. MRS Communications, Vol. 5, Issue 2 https://doi.org/10.1557/mrc.2015.26	journal	May 2015
Invisible circuits Thomas, Gordon Nature, Vol. 389, Issue 6654 https://doi.org/10.1038/39999	journal	October 1997
First-principles calculation of intrinsic defect chemistry and self-doping in PbTe Goyal, Anuj; Gorai, Prashun; Toberer, Eric S. npj Computational Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41524-017-0047-6	journal	October 2017
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
Energetics of quaternary III-V alloys described by incorporation and clustering of impurities Biswas, Koushik; Lany, Stephan Physical Review B, Vol. 80, Issue 11 https://doi.org/10.1103/PhysRevB.80.115206	journal	September 2009
Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state Lany, Stephan; Zunger, Alex Applied Physics Letters, Vol. 96, Issue 14 https://doi.org/10.1063/1.3383236	journal	April 2010
Momentum-space formalism for the total energy of solids Ihm, J.; Zunger, A.; Cohen, M. L. Journal of Physics C: Solid State Physics, Vol. 13, Issue 16 https://doi.org/10.1088/0022-3719/13/16/516	journal	June 1980
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
p-Type semiconducting properties in lithium-doped MgO single crystals Tardio, M. M.; Ramirez, R.; Gonzalez, R. arXiv https://doi.org/10.48550/arxiv.cond-mat/0201502	text	January 2002

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Title: Metastable rocksalt ZnO is $p$ -type dopable