Al-bound hole polarons in TiO2

被引：20

作者：

Stashans, Arvids ^{[1
]}

Bermeo, Sthefano ^{[1
,2
]}

机构：

[1] Univ Tecn Particular Loja, Grp Fisicoquim Mat, Inst Quim Aplicada, Loja, Ecuador

[2] Univ Tecn Particular Loja, Escuela Elect & Telecomunicac, Loja, Ecuador

来源：

CHEMICAL PHYSICS | 2009年 / 363卷 / 1-3期

关键词：

Hartree-Fock method; TiO2; Anatase; Rutile; Aluminium doping; Hole polaron; CRYSTALS; SURFACES; WATER;

D O I：

10.1016/j.chemphys.2009.08.006

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Changes in the structural and electronic properties of TiO2 (anatase and rutile) due to the Al-doping are studied using a quantum-chemical approach based on the Hartree-Fock theory. The formation of hole polarons trapped at oxygen sites near the Al impurity has been discovered and their spatial configuration are discussed. The occurrence of well-localized one-center hole polarons in rutile may influence its photocatalytic activity. Optical absorption energy for this hole center is obtained, 0.4 eV, using the Delta SCF approach. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：100 / 103

页数：4

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