Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors
Abstract
A defect’s formation energy is a key theoretical quantity that allows the calculation of equilibrium defect concentrations in solids and aids in the identification of defects that control the properties of materials and device performance, efficiency, and reliability. The theory of formation energies is rigorous only for neutral defects, yet the Coulomb potentials of charged defects require additional ad hoc numerical procedures. In this report, we invoke statistical mechanics to derive a revised theory of charged-defect formation energies, which eliminates the need for ad hoc numerical procedures. Calculations become straightforward and transparent. We introduce calculations demonstrating the significance of the revised theory for defect formation energies and thermodynamic transition levels.
- Authors:
-
- Univ. of Florida, Gainesville, FL (United States)
- Vanderbilt Univ., Nashville, TN (United States)
- Publication Date:
- Research Org.:
- Vanderbilt Univ., Nashville, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); National Science Foundation (NSF)
- OSTI Identifier:
- 1597841
- Alternate Identifier(s):
- OSTI ID: 1380021
- Grant/Contract Number:
- FG02-09ER46554; ECCS-1508898
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 119; Journal Issue: 10; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE
Citation Formats
Wu, Yu-Ning, Zhang, X. -G., and Pantelides, Sokrates T. Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors. United States: N. p., 2017.
Web. doi:10.1103/PhysRevLett.119.105501.
Wu, Yu-Ning, Zhang, X. -G., & Pantelides, Sokrates T. Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors. United States. https://doi.org/10.1103/PhysRevLett.119.105501
Wu, Yu-Ning, Zhang, X. -G., and Pantelides, Sokrates T. Thu .
"Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors". United States. https://doi.org/10.1103/PhysRevLett.119.105501. https://www.osti.gov/servlets/purl/1597841.
@article{osti_1597841,
title = {Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors},
author = {Wu, Yu-Ning and Zhang, X. -G. and Pantelides, Sokrates T.},
abstractNote = {A defect’s formation energy is a key theoretical quantity that allows the calculation of equilibrium defect concentrations in solids and aids in the identification of defects that control the properties of materials and device performance, efficiency, and reliability. The theory of formation energies is rigorous only for neutral defects, yet the Coulomb potentials of charged defects require additional ad hoc numerical procedures. In this report, we invoke statistical mechanics to derive a revised theory of charged-defect formation energies, which eliminates the need for ad hoc numerical procedures. Calculations become straightforward and transparent. We introduce calculations demonstrating the significance of the revised theory for defect formation energies and thermodynamic transition levels.},
doi = {10.1103/PhysRevLett.119.105501},
journal = {Physical Review Letters},
number = 10,
volume = 119,
place = {United States},
year = {Thu Sep 07 00:00:00 EDT 2017},
month = {Thu Sep 07 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 25 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:
From point to extended defects in two-dimensional MoS : Evolution of atomic structure under electron irradiation
journal, July 2013
- Komsa, Hannu-Pekka; Kurasch, Simon; Lehtinen, Ossi
- Physical Review B, Vol. 88, Issue 3
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
Whither Oxide Electronics?
journal, November 2008
- Ramesh, Ramamoorthy; Schlom, Darrell G.
- MRS Bulletin, Vol. 33, Issue 11
LDA + U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2
journal, December 2010
- Janotti, Anderson; Van de Walle, Chris G.
- physica status solidi (b), Vol. 248, Issue 4
Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the Approach for the Silicon Self-Interstitial
journal, January 2009
- Rinke, Patrick; Janotti, Anderson; Scheffler, Matthias
- Physical Review Letters, Vol. 102, Issue 2
Charged point defects in semiconductors
journal, December 2006
- Seebauer, Edmund G.; Kratzer, Meredith C.
- Materials Science and Engineering: R: Reports, Vol. 55, Issue 3-6
Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials
journal, September 2014
- Komsa, Hannu-Pekka; Berseneva, Natalia; Krasheninnikov, Arkady V.
- Physical Review X, Vol. 4, Issue 3
Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties
journal, January 2016
- Brenner, Thomas M.; Egger, David A.; Kronik, Leeor
- Nature Reviews Materials, Vol. 1, Issue 1
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Theory of inelastic multiphonon scattering and carrier capture by defects in semiconductors: Application to capture cross sections
journal, December 2015
- Barmparis, Georgios D.; Puzyrev, Yevgeniy S.; Zhang, X. -G.
- Physical Review B, Vol. 92, Issue 21
Self-Consistent Method for Point Defects in Semiconductors: Application to the Vacancy in Silicon
journal, September 1978
- Bernholc, J.; Lipari, Nunzio O.; Pantelides, Sokrates T.
- Physical Review Letters, Vol. 41, Issue 13
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Role of native defects in wide-band-gap semiconductors
journal, February 1991
- Laks, D. B.; Van de Walle, C. G.; Neumark, G. F.
- Physical Review Letters, Vol. 66, Issue 5
Oxygen-Vacancy-Induced Polar Behavior in (LaFeO 3 ) 2 /(SrFeO 3 ) Superlattices
journal, April 2014
- Mishra, Rohan; Kim, Young-Min; Salafranca, Juan
- Nano Letters, Vol. 14, Issue 5
Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon
journal, July 1998
- Puska, M. J.; Pöykkö, S.; Pesola, M.
- Physical Review B, Vol. 58, Issue 3
Electrostatic interactions between charged defects in supercells
journal, December 2010
- Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G.
- physica status solidi (b), Vol. 248, Issue 5
Exact Coulomb cutoff technique for supercell calculations
journal, May 2006
- Rozzi, Carlo A.; Varsano, Daniele; Marini, Andrea
- Physical Review B, Vol. 73, Issue 20
Density-functional-theory calculations for the silicon vacancy
journal, October 2006
- Wright, A. F.
- Physical Review B, Vol. 74, Issue 16
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Negative-U Properties for Point Defects in Silicon
journal, March 1980
- Watkins, G. D.; Troxell, J. R.
- Physical Review Letters, Vol. 44, Issue 9
Understanding the interactions between oxygen vacancies at (001) surfaces
journal, August 2014
- Zhuang, Houlong L.; Ganesh, P.; Cooper, Valentino R.
- Physical Review B, Vol. 90, Issue 6
Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
journal, June 2007
- Ganduglia-Pirovano, M. Verónica; Hofmann, Alexander; Sauer, Joachim
- Surface Science Reports, Vol. 62, Issue 6
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
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
journal, October 1991
- Zhang, S.; Northrup, John
- Physical Review Letters, Vol. 67, Issue 17
Theory of the silicon vacancy: An Anderson negative- system
journal, June 1980
- Baraff, G. A.; Kane, E. O.; Schlüter, M.
- Physical Review B, Vol. 21, Issue 12
First-principles calculations for point defects in solids
journal, March 2014
- Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
- Reviews of Modern Physics, Vol. 86, Issue 1
Periodic boundary conditions in ab initio calculations
journal, February 1995
- Makov, G.; Payne, M. C.
- Physical Review B, Vol. 51, Issue 7
Accurate prediction of defect properties in density functional supercell calculations
journal, November 2009
- Lany, Stephan; Zunger, Alex
- Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 8
Domain-wall conduction in ferroelectric BiFeO3 controlled by accumulation of charged defects
journal, November 2016
- Rojac, Tadej; Bencan, Andreja; Drazic, Goran
- Nature Materials, Vol. 16, Issue 3
Formation and migration energies of the vacancy in Si calculated using the HSE06 range-separated hybrid functional
journal, November 2013
- Śpiewak, Piotr; Kurzydłowski, Krzysztof J.
- Physical Review B, Vol. 88, Issue 19
First-principles theory of nonradiative carrier capture via multiphonon emission
journal, August 2014
- Alkauskas, Audrius; Yan, Qimin; Van de Walle, Chris G.
- Physical Review B, Vol. 90, Issue 7
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008
- Lany, Stephan; Zunger, Alex
- Physical Review B, Vol. 78, Issue 23, Article No. 235104
Compensation of -Type Doping in ZnSe: The Role of Impurity-Native Defect Complexes
journal, February 1995
- García, Alberto; Northrup, John E.
- Physical Review Letters, Vol. 74, Issue 7
Finite-size supercell correction schemes for charged defect calculations
journal, July 2012
- Komsa, Hannu-Pekka; Rantala, Tapio T.; Pasquarello, Alfredo
- Physical Review B, Vol. 86, Issue 4
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990
- Vanderbilt, David
- Physical Review B, Vol. 41, Issue 11, p. 7892-7895
Reliability of III–V devices – The defects that cause the trouble
journal, February 2012
- Pantelides, Sokrates T.; Puzyrev, Yevgeniy; Shen, Xiao
- Microelectronic Engineering, Vol. 90
Hybrid functional studies of the oxygen vacancy in
journal, February 2010
- Janotti, A.; Varley, J. B.; Rinke, P.
- Physical Review B, Vol. 81, Issue 8
Defect engineering of two-dimensional transition metal dichalcogenides
journal, April 2016
- Lin, Zhong; Carvalho, Bruno R.; Kahn, Ethan
- 2D Materials, Vol. 3, Issue 2
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
journal, June 2008
- Oba, Fumiyasu; Togo, Atsushi; Tanaka, Isao
- Physical Review B, Vol. 77, Issue 24
Defects Engineered Monolayer MoS 2 for Improved Hydrogen Evolution Reaction
journal, January 2016
- Ye, Gonglan; Gong, Yongji; Lin, Junhao
- Nano Letters, Vol. 16, Issue 2
Defects and doping and their role in functionalizing graphene
journal, November 2012
- Pantelides, Sokrates T.; Puzyrev, Yevgeniy; Tsetseris, Leonidas
- MRS Bulletin, Vol. 37, Issue 12
From Point Defects in Graphene to Two-Dimensional Amorphous Carbon
journal, March 2011
- Kotakoski, J.; Krasheninnikov, A. V.; Kaiser, U.
- Physical Review Letters, Vol. 106, Issue 10
Microscopic Theory of Atomic Diffusion Mechanisms in Silicon
journal, May 1984
- Car, Roberto; Kelly, Paul J.; Oshiyama, Atsushi
- Physical Review Letters, Vol. 52, Issue 20
Works referencing / citing this record:
Relation between image charge and potential alignment corrections for charged defects in periodic boundary conditions
journal, July 2018
- Durrant, T. R.; Murphy, S. T.; Watkins, M. B.
- The Journal of Chemical Physics, Vol. 149, Issue 2
Semiconducting SiGeSn high-entropy alloy: A density functional theory study
journal, December 2019
- Wang, Duo; Liu, Lei; Huang, Wenjiang
- Journal of Applied Physics, Vol. 126, Issue 22