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Title: Predictions of point defect, surface, and interface properties in semiconductors using first-principles calculations

Abstract

The energetics, structures, and properties of lattice defects in semiconductors are discussed on the basis of predictions using first-principles calculations. New insights into the atomistic and electronic structure of point defects are obtained, including significant off-centering of Ti antisite defects and local octahedral rotation around O vacancies in SrTiO{sub 3}, both of which are accompanied by electron localization. Another example is the formation of a luminous dopant-vacancy complex in cubic BN. Band alignment at semiconductor surfaces and heterointerfaces is also discussed, with a focus on approximation dependence.

Authors:
 [1]
  1. Materials and Structures Laboratory and Materials Research Center for Element Strategy, Tokyo Institute of Technology, Yokohama 226-8503 (Japan)
Publication Date:
OSTI Identifier:
22608251
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1763; Journal Issue: 1; Conference: FMS2015: 2. international symposium on frontiers in materials science, Tokyo (Japan), 19-21 Nov 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; BORON NITRIDES; DEFECTS; DOPED MATERIALS; ELECTRONIC STRUCTURE; ELECTRONS; FORECASTING; INTERFACES; SEMICONDUCTOR MATERIALS; STRONTIUM TITANATES; SURFACES; VACANCIES

Citation Formats

Oba, Fumiyasu, E-mail: oba@msl.titech.ac.jp. Predictions of point defect, surface, and interface properties in semiconductors using first-principles calculations. United States: N. p., 2016. Web. doi:10.1063/1.4961351.
Oba, Fumiyasu, E-mail: oba@msl.titech.ac.jp. Predictions of point defect, surface, and interface properties in semiconductors using first-principles calculations. United States. doi:10.1063/1.4961351.
Oba, Fumiyasu, E-mail: oba@msl.titech.ac.jp. 2016. "Predictions of point defect, surface, and interface properties in semiconductors using first-principles calculations". United States. doi:10.1063/1.4961351.
@article{osti_22608251,
title = {Predictions of point defect, surface, and interface properties in semiconductors using first-principles calculations},
author = {Oba, Fumiyasu, E-mail: oba@msl.titech.ac.jp},
abstractNote = {The energetics, structures, and properties of lattice defects in semiconductors are discussed on the basis of predictions using first-principles calculations. New insights into the atomistic and electronic structure of point defects are obtained, including significant off-centering of Ti antisite defects and local octahedral rotation around O vacancies in SrTiO{sub 3}, both of which are accompanied by electron localization. Another example is the formation of a luminous dopant-vacancy complex in cubic BN. Band alignment at semiconductor surfaces and heterointerfaces is also discussed, with a focus on approximation dependence.},
doi = {10.1063/1.4961351},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1763,
place = {United States},
year = 2016,
month = 8
}