Disorder effects on the band structure of ZnGeN2: Role of exchange defects
Abstract
The role of exchange defects on the band structure of ZnGeN2 is investigated. Exchange defects are defined through the exchange of cations Zn and Ge starting from the ideal Pna21 crystal structure, which obeys the local octet rule. Each such exchange creates several nitrogen-centered tetrahedra which violate the local octet rule, although overall charge neutrality is preserved. We study several distributions of exchange defects, some with all antisites making up the exchange defect close to each other and with increasing numbers of exchange defects, and others where the two types of antisites ZnGe and GeZn are kept separated from each other. We also compare the results for these models with a fully random distribution of Zn and Ge on the cation sites. We show that for a single-nearest-neighbor exchange defect, the band gap is narrowed by about 0.5 eV due to two effects: (1) the ZnGe antisites form filled acceptor states just above and merging with the valence-band maximum (VBM) of perfect crystal ZnGeN2 and (2) the GeZn antisites form a resonance in the conduction band which lowers the conduction-band minimum (CBM). When more exchange defects are created, these acceptor states broaden into bands which can lower the gap further.more »
- Authors:
-
- Case Western Reserve Univ., Cleveland, OH (United States)
- Publication Date:
- Research Org.:
- Case Western Reserve Univ., Cleveland, OH (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1535800
- Alternate Identifier(s):
- OSTI ID: 1330598
- Grant/Contract Number:
- SC0008933; DMREF-1533957; DMR-140-9346
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 94; Journal Issue: 20; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; materials science; physics; band gap; density of states; point defects; crystal strucutres; doped semiconductors; band structure methods; density functional theory; electronic structure
Citation Formats
Skachkov, Dmitry, Quayle, Paul C., Kash, Kathleen, and Lambrecht, Walter L. Disorder effects on the band structure of ZnGeN2: Role of exchange defects. United States: N. p., 2016.
Web. doi:10.1103/physrevb.94.205201.
Skachkov, Dmitry, Quayle, Paul C., Kash, Kathleen, & Lambrecht, Walter L. Disorder effects on the band structure of ZnGeN2: Role of exchange defects. United States. https://doi.org/10.1103/physrevb.94.205201
Skachkov, Dmitry, Quayle, Paul C., Kash, Kathleen, and Lambrecht, Walter L. Tue .
"Disorder effects on the band structure of ZnGeN2: Role of exchange defects". United States. https://doi.org/10.1103/physrevb.94.205201. https://www.osti.gov/servlets/purl/1535800.
@article{osti_1535800,
title = {Disorder effects on the band structure of ZnGeN2: Role of exchange defects},
author = {Skachkov, Dmitry and Quayle, Paul C. and Kash, Kathleen and Lambrecht, Walter L.},
abstractNote = {The role of exchange defects on the band structure of ZnGeN2 is investigated. Exchange defects are defined through the exchange of cations Zn and Ge starting from the ideal Pna21 crystal structure, which obeys the local octet rule. Each such exchange creates several nitrogen-centered tetrahedra which violate the local octet rule, although overall charge neutrality is preserved. We study several distributions of exchange defects, some with all antisites making up the exchange defect close to each other and with increasing numbers of exchange defects, and others where the two types of antisites ZnGe and GeZn are kept separated from each other. We also compare the results for these models with a fully random distribution of Zn and Ge on the cation sites. We show that for a single-nearest-neighbor exchange defect, the band gap is narrowed by about 0.5 eV due to two effects: (1) the ZnGe antisites form filled acceptor states just above and merging with the valence-band maximum (VBM) of perfect crystal ZnGeN2 and (2) the GeZn antisites form a resonance in the conduction band which lowers the conduction-band minimum (CBM). When more exchange defects are created, these acceptor states broaden into bands which can lower the gap further. When tetrahedra occur surrounded completely by four Zn atoms, states even deeper in the gap are found localized all near these tetrahedra, forming a separate intermediate band. Finally, for phase-segregated ZnGe and GeZn, the gap is significantly more reduced, but no separate band is found to occur. The ZnGe acceptorlike states now form a percolating defect band which is significantly wider and hence reaches deeper into the gap. In all cases, the wave functions near the top of the new VBM remain, to some extent, localized near the ZnGe sites. For a fully random case, the gap is even more severely reduced by almost 3 eV. The total energy of the system increases with the number of octet-rule-violating tetrahedra and the energy cost per exchange defect of order 2 eV is quite high.},
doi = {10.1103/physrevb.94.205201},
journal = {Physical Review B},
number = 20,
volume = 94,
place = {United States},
year = {Tue Nov 01 00:00:00 EDT 2016},
month = {Tue Nov 01 00:00:00 EDT 2016}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 39 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Epitaxial Growth and Structural Characterization of Single Crystalline ZnGeN 2
journal, January 1999
- Zhu, L. D.; Maruska, P. H.; Norris, P. E.
- MRS Internet Journal of Nitride Semiconductor Research, Vol. 4, Issue S1
Special quasirandom structures
journal, July 1990
- Zunger, Alex; Wei, S.-H.; Ferreira, L. G.
- Physical Review Letters, Vol. 65, Issue 3, p. 353-356
Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method
journal, March 2010
- Kotani, Takao; van Schilfgaarde, Mark
- Physical Review B, Vol. 81, Issue 12
Structural and Optoelectronic Characterization of RF Sputtered ZnSnN 2
journal, February 2013
- Lahourcade, Lise; Coronel, Naomi C.; Delaney, Kris T.
- Advanced Materials, Vol. 25, Issue 18
Synthesis and characterization of ZnGeN2 grown from elemental Zn and Ge sources
journal, March 2008
- Du, K.; Bekele, C.; Hayman, C. C.
- Journal of Crystal Growth, Vol. 310, Issue 6
A local exchange-correlation potential for the spin polarized case. i
journal, July 1972
- Barth, U. von; Hedin, L.
- Journal of Physics C: Solid State Physics, Vol. 5, Issue 13
Synthesis, lattice structure, and band gap of ZnSnN 2
journal, June 2013
- Quayle, Paul C.; He, Keliang; Shan, Jie
- MRS Communications, Vol. 3, Issue 3
Charge-neutral disorder and polytypes in heterovalent wurtzite-based ternary semiconductors: The importance of the octet rule
journal, May 2015
- Quayle, Paul C.; Blanton, Eric W.; Punya, Atchara
- Physical Review B, Vol. 91, Issue 20
Native point defects and doping in
journal, April 2016
- Skachkov, Dmitry; Punya Jaroenjittichai, Atchara; Huang, Ling-yi
- Physical Review B, Vol. 93, Issue 15
Preparation et proprietes de ZnGeN2
journal, September 1970
- Maunaye, M.; Lang, J.
- Materials Research Bulletin, Vol. 5, Issue 9
Growth, disorder, and physical properties of ZnSnN 2
journal, July 2013
- Feldberg, N.; Aldous, J. D.; Linhart, W. M.
- Applied Physics Letters, Vol. 103, Issue 4
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Works referencing / citing this record:
Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN 2 :O
journal, January 2019
- Pan, Jie; Cordell, Jacob; Tucker, Garritt J.
- Advanced Materials, Vol. 31, Issue 11
Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N 2 Semiconductors
journal, February 2019
- Lyu, Sai; Skachkov, Dmitry; Kash, Kathleen
- physica status solidi (a), Vol. 216, Issue 15
Synthesis, structure, and optoelectronic properties of II–IV–V 2 materials
journal, January 2017
- Martinez, Aaron D.; Fioretti, Angela N.; Toberer, Eric S.
- Journal of Materials Chemistry A, Vol. 5, Issue 23
Hybrid functional study of native point defects and impurities in ZnGeN 2
journal, November 2017
- Adamski, Nicholas L.; Zhu, Zhen; Wickramaratne, Darshana
- Journal of Applied Physics, Vol. 122, Issue 19
First-principles calculations of phonons and Raman and infrared spectra in Cd-IV-N 2 compounds
journal, May 2018
- Lyu, Sai; Lambrecht, Walter R. L.
- Journal of Applied Physics, Vol. 123, Issue 20
Ternary nitride semiconductors in the rocksalt crystal structure
journal, July 2019
- Bauers, Sage R.; Holder, Aaron; Sun, Wenhao
- Proceedings of the National Academy of Sciences, Vol. 116, Issue 30
First-principles calculations of phonon derived Raman and infrared spectra in Be-IV-N 2 compounds
journal, July 2019
- Lyu, Sai; Liu, Yuheng; Lambrecht, Walter R. L.
- Journal of Physics D: Applied Physics, Vol. 52, Issue 38
Electrostatic formation of the Majorana quasiparticles in the quantum dot-nanoring structure
journal, March 2019
- Kobiałka, Aksel; Ptok, Andrzej
- Journal of Physics: Condensed Matter, Vol. 31, Issue 18