Electronic Bulk and Surface Properties of Titanium Dioxide Studied by DFT-1/2

被引：3

作者：

Bayani, Amirhossein ^{[1
]}

Gebhardt, Julian ^{[1
,2
]}

Elsaesser, Christian ^{[1
,2
,3
]}

机构：

[1] Fraunhofer Inst Mech Mat IWM, D-79108 Freiburg, Germany

[2] Univ Freiburg, Freiburg Ctr Interact Mat & Bioinspired Technol, Cluster Excellence LivMatS FIT, D-79110 Freiburg, Germany

[3] Univ Freiburg, Freiburg Mat Res Ctr FMF, D-79104 Freiburg, Germany

来源：

LANGMUIR | 2023年 / 39卷 / 42期

关键词：

TOTAL-ENERGY CALCULATIONS; WORK FUNCTION; OPTICAL-PROPERTIES; ANATASE TIO2; RUTILE TIO2; OXIDATION-STATE; SINGLE-CRYSTAL; OXYGEN; SEMICONDUCTORS; WATER;

D O I：

10.1021/acs.langmuir.3c01698

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Transparent conductive oxides, such as TiO2, are important functional materials for optoelectronic and photovoltaic devices. We investigate the electronic bulk properties of the TiO2 phases rutile and anatase with the DFT-1/2 method and obtain a quantitatively good description of their electronic band structures. We then applied this method to the (001) surfaces of rutile and anatase and calculated their ionization potentials (IPs) and work functions (WF). To relate these calculated surface properties with values from experiments, we evaluated the effect of varying the oxygen stoichiometry at the surface on both IP and WF.

引用

页码：14922 / 14934

页数：13

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