Energetics of native defects in anatase TiO<sub>2</sub>: a hybrid density functional study

Adisak Boonchun; Pakpoom Reunchan; Naoto Umezawa

doi:10.1039/c6cp05798e

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Energetics of native defects in anatase TiO₂: a hybrid density functional study

Adisak Boonchun Pakpoom Reunchan Naoto Umezawa

Year: 2016 Journal: Physical Chemistry Chemical Physics Vol: 18 (43)Pages: 30040-30046 Publisher: Royal Society of Chemistry

DOI: 10.1039/c6cp05798e

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Abstract

The energetics and electronic structures of native defects in anatase TiO₂ are comprehensively studied using hybrid density functional calculations.

Keywords:

Anatase Oxygen Doping Charge carrier Annealing (glass) Electron Fermi level Materials science Conductivity Chemical physics Valence (chemistry) Density functional theory Titanium Chemistry Condensed matter physics Computational chemistry Physical chemistry Optoelectronics Physics

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Electronic and Structural Properties of Oxides

Physical Sciences → Materials Science → Materials Chemistry

Semiconductor materials and devices

Physical Sciences → Engineering → Electrical and Electronic Engineering

ZnO doping and properties

Physical Sciences → Materials Science → Materials Chemistry

Energetics of native defects in anatase TiO₂: a hybrid density functional study

Abstract

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Energetics of native defects in anatase TiO2: a hybrid density functional study

Abstract

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Citation History

Topics

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