Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe
Abstract
Using first-principles calculations, we study the diffusions of interstitial defects Cd, Cu, Te, and Cl in CdTe. We find that the diffusion behavior is strongly correlated with the electronic structure of the interstitial diffuser. For Cd and Cu, because the defect state is the non-degenerated slike state under Td symmetry, the diffusions are almost along the [111] directions between the tetrahedral sites, although the diffusion of Cu shows some deviation due to the s - d coupling. The diffusions of the neutral and charged Cd and Cu follow similar paths. However, for Te and Cl atoms, because the defect state is the degenerated p-like state under Td symmetry, large distortions occur. Therefore, the diffusion paths are very different from those of Cd and Cu interstitials, and depend strongly on the charge states of the interstitial atoms. For Te, we find that the distortion is mostly stabilized by the crystal-field splitting, but for Cl, the exchange splitting plays a more important role.
- Authors:
-
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Univ. of Sao Paulo, Sao Carlos (Brazil). Sao Carlos Institute of Chemistry
- Publication Date:
- Research Org.:
- Arizona State Univ., Tempe, AZ (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1169659
- Alternate Identifier(s):
- OSTI ID: 1181506
- Grant/Contract Number:
- EE0006344; AC36-08GO28308; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 90; Journal Issue: 15; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
Citation Formats
Ma, Jie, Yang, Jihui, Da Silva, J. L.F., and Wei, Su-Huai. Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe. United States: N. p., 2014.
Web. doi:10.1103/PhysRevB.90.155208.
Ma, Jie, Yang, Jihui, Da Silva, J. L.F., & Wei, Su-Huai. Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe. United States. https://doi.org/10.1103/PhysRevB.90.155208
Ma, Jie, Yang, Jihui, Da Silva, J. L.F., and Wei, Su-Huai. Thu .
"Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe". United States. https://doi.org/10.1103/PhysRevB.90.155208. https://www.osti.gov/servlets/purl/1169659.
@article{osti_1169659,
title = {Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe},
author = {Ma, Jie and Yang, Jihui and Da Silva, J. L.F. and Wei, Su-Huai},
abstractNote = {Using first-principles calculations, we study the diffusions of interstitial defects Cd, Cu, Te, and Cl in CdTe. We find that the diffusion behavior is strongly correlated with the electronic structure of the interstitial diffuser. For Cd and Cu, because the defect state is the non-degenerated slike state under Td symmetry, the diffusions are almost along the [111] directions between the tetrahedral sites, although the diffusion of Cu shows some deviation due to the s - d coupling. The diffusions of the neutral and charged Cd and Cu follow similar paths. However, for Te and Cl atoms, because the defect state is the degenerated p-like state under Td symmetry, large distortions occur. Therefore, the diffusion paths are very different from those of Cd and Cu interstitials, and depend strongly on the charge states of the interstitial atoms. For Te, we find that the distortion is mostly stabilized by the crystal-field splitting, but for Cl, the exchange splitting plays a more important role.},
doi = {10.1103/PhysRevB.90.155208},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 15,
volume = 90,
place = {United States},
year = {Thu Oct 30 00:00:00 EDT 2014},
month = {Thu Oct 30 00:00:00 EDT 2014}
}
Web of Science
Works referenced in this record:
Universality of the Bond-Breaking Mechanism in Defect Bistability: Observation of Open Volume in the Deep States of In and Ga in
journal, April 1999
- Nissilä, J.; Saarinen, K.; Hautojärvi, P.
- Physical Review Letters, Vol. 82, Issue 16
Hydrogen Flip Model for Light-Induced Changes of Amorphous Silicon
journal, March 1999
- Biswas, R.; Li, Y. -P.
- Physical Review Letters, Vol. 82, Issue 12
A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds
journal, March 1998
- Zhang, S. B.; Wei, Su-Huai; Zunger, Alex
- Journal of Applied Physics, Vol. 83, Issue 6
Photoinduced cation interstitial diffusion in II–VI semiconductors
journal, August 2005
- Dalpian, Gustavo M.; Wei, Su-Huai
- Physical Review B, Vol. 72, Issue 7
Degradation of II‐VI based blue‐green light emitters
journal, December 1993
- Guha, S.; DePuydt, J. M.; Haase, M. A.
- Applied Physics Letters, Vol. 63, Issue 23
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells
journal, March 1961
- Shockley, William; Queisser, Hans J.
- Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519
Limiting efficiencies of ideal single and multiple energy gap terrestrial solar cells
journal, August 1980
- Henry, C. H.
- Journal of Applied Physics, Vol. 51, Issue 8
Fabrication procedures and process sensitivities for CdS/CdTe solar cells
journal, September 1999
- Rose, Doug H.; Hasoon, Falah S.; Dhere, Ramesh G.
- Progress in Photovoltaics: Research and Applications, Vol. 7, Issue 5, p. 331-340
Dependence of carrier lifetime on Cu-contacting temperature and ZnTe:Cu thickness in CdS/CdTe thin film solar cells
journal, February 2009
- Gessert, T. A.; Metzger, W. K.; Dippo, P.
- Thin Solid Films, Vol. 517, Issue 7, p. 2370-2373
Effect of Copassivation of Cl and Cu on CdTe Grain Boundaries
journal, October 2008
- Zhang, Lixin; Da Silva, Juarez L. F.; Li, Jingbo
- Physical Review Letters, Vol. 101, Issue 15
Carrier density and compensation in semiconductors with multiple dopants and multiple transition energy levels: Case of Cu impurities in CdTe
journal, June 2011
- Ma, Jie; Wei, Su-Huai; Gessert, T. A.
- Physical Review B, Vol. 83, Issue 24
Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy
journal, July 1937
- Jahn, H. A.; Teller, E.
- Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 161, Issue 905, p. 220-235
Chemical trends of defect formation and doping limit in II-VI semiconductors: The case of CdTe
journal, October 2002
- Wei, Su-Huai; Zhang, S. B.
- Physical Review B, Vol. 66, Issue 15
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
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Quantum and thermal effects in dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems
journal, February 1994
- Mills, Greg; Jónsson, Hannes
- Physical Review Letters, Vol. 72, Issue 7
Dependence of the Minority-Carrier Lifetime on the Stoichiometry of CdTe Using Time-Resolved Photoluminescence and First-Principles Calculations
journal, August 2013
- Ma, Jie; Kuciauskas, Darius; Albin, David
- Physical Review Letters, Vol. 111, Issue 6, Article No. 067402
Origin of Novel Diffusions of Cu and Ag in Semiconductors: The Case of CdTe
journal, June 2013
- Ma, Jie; Wei, Su-Huai
- Physical Review Letters, Vol. 110, Issue 23
Native defects and oxygen and hydrogen-related defect complexes in CdTe: Density functional calculations
journal, November 2008
- Du, Mao-Hua; Takenaka, Hiroyuki; Singh, David J.
- Journal of Applied Physics, Vol. 104, Issue 9
What causes high resistivity in CdTe
journal, June 2012
- Biswas, Koushik; Du, Mao-Hua
- New Journal of Physics, Vol. 14, Issue 6
Origin and Enhancement of Hole-Induced Ferromagnetism in First-Row Semiconductors
journal, January 2009
- Peng, Haowei; Xiang, H. J.; Wei, Su-Huai
- Physical Review Letters, Vol. 102, Issue 1
Works referencing / citing this record:
Energetics and Electronic Properties of Interstitial Chlorine in CdTe
journal, October 2018
- Orellana, Walter; Menéndez-Proupin, Eduardo; Flores, Mauricio A.
- physica status solidi (b), Vol. 256, Issue 3
Abnormal diffusion behaviors of Cu atoms in van der Waals layered material MoS 2
journal, January 2019
- Zhang, Cai-Xin; Li, Qianze; Tang, Li-Ming
- Journal of Materials Chemistry C, Vol. 7, Issue 20
Enhanced p-type dopability of P and As in CdTe using non-equilibrium thermal processing
journal, July 2015
- Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang
- Journal of Applied Physics, Vol. 118, Issue 2
First-principles study of roles of Cu and Cl in polycrystalline CdTe
journal, January 2016
- Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang
- Journal of Applied Physics, Vol. 119, Issue 4
Review on first-principles study of defect properties of CdTe as a solar cell absorber
journal, July 2016
- Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang
- Semiconductor Science and Technology, Vol. 31, Issue 8
Assessing the Role of Fluorine in the Performance of High-Electron-Mobility Transistors from First-Principles Calculations
journal, May 2019
- Wang, Rong; Tong, Xiaodong; Xu, Jianxing
- Physical Review Applied, Vol. 11, Issue 5