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Title: First-Principles Study of Native Defects in TlBr: Carrier Trapping, Compensation, and Polarization Phemomenon

Abstract

First-principles calculations are carried out to study the native defect properties in TlBr. Three important results emerge: (1) the native defects are benign in terms of electron trapping because the low-energy defects do not induce electron traps; (2) the dominant defects in nearly stoichiometric TlBr are Schottky defects that pin the Fermi level near the midgap, leading to high resistivity; and (3) the calculated low diffusion barriers for several native defects show that ionic conductivity can occur at room temperature. The important impacts of these material properties on the room-temperature radiation detection using TlBr are discussed.

Authors:
 [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
988225
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 108; Journal Issue: 5; Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DEFECTS; DIFFUSION BARRIERS; ELECTRONS; FERMI LEVEL; IONIC CONDUCTIVITY; POLARIZATION; RADIATION DETECTION; SCHOTTKY DEFECTS; TRAPPING

Citation Formats

Du, Mao-Hua. First-Principles Study of Native Defects in TlBr: Carrier Trapping, Compensation, and Polarization Phemomenon. United States: N. p., 2010. Web. doi:10.1063/1.3476564.
Du, Mao-Hua. First-Principles Study of Native Defects in TlBr: Carrier Trapping, Compensation, and Polarization Phemomenon. United States. https://doi.org/10.1063/1.3476564
Du, Mao-Hua. Fri . "First-Principles Study of Native Defects in TlBr: Carrier Trapping, Compensation, and Polarization Phemomenon". United States. https://doi.org/10.1063/1.3476564.
@article{osti_988225,
title = {First-Principles Study of Native Defects in TlBr: Carrier Trapping, Compensation, and Polarization Phemomenon},
author = {Du, Mao-Hua},
abstractNote = {First-principles calculations are carried out to study the native defect properties in TlBr. Three important results emerge: (1) the native defects are benign in terms of electron trapping because the low-energy defects do not induce electron traps; (2) the dominant defects in nearly stoichiometric TlBr are Schottky defects that pin the Fermi level near the midgap, leading to high resistivity; and (3) the calculated low diffusion barriers for several native defects show that ionic conductivity can occur at room temperature. The important impacts of these material properties on the room-temperature radiation detection using TlBr are discussed.},
doi = {10.1063/1.3476564},
url = {https://www.osti.gov/biblio/988225}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 5,
volume = 108,
place = {United States},
year = {2010},
month = {1}
}