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Title: 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:
 [1];  [1];  [2]
  1. Univ. of Florida, Gainesville, FL (United States)
  2. 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. doi: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. doi: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 = {2017},
month = {9}
}

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