Band Lineup and Charge Carrier Separation in Mixed Rutile-Anatase Systems

被引：162

作者：

Deak, Peter ^{[1
]}

Aradi, Balint ^{[1
]}

Frauenheim, Thomas ^{[1
]}

机构：

[1] Univ Bremen, Bremen Ctr Computat Mat Sci, D-28334 Bremen, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 08期

关键词：

TIO2; PHOTOCATALYSIS; NANOPARTICLES; PHOTOEMISSION; BARRIERS;

D O I：

10.1021/jp1115492

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：

Calculations by the HSE06 functional for rutile and anatase crystals reproduce the observed width of the valence and conduction bands, as well as of the gap. From the band structures the branching point energies are obtained as reference for both phases, allowing us to deduce a generic band alignment scheme without a specific interface model. The results show that both bands of rutile lie higher than those of anatase, so in mixed systems the holes are accumulated in the former while the electrons in the latter. Consequences for photocatalytic and photoelectrochemical applications are discussed.

引用

页码：3443 / 3446

页数：4

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