首页> 外文期刊>Nanotechnologies in Russia >First-Principles Investigation of the Electron Work Function for the (001) Surface of Indium Oxide In_2O_3 and Indium Tin Oxide (ITO )as a Function of the Surface Oxidation Level
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First-Principles Investigation of the Electron Work Function for the (001) Surface of Indium Oxide In_2O_3 and Indium Tin Oxide (ITO )as a Function of the Surface Oxidation Level

机译:氧化铟In_2O_3和氧化铟锡(ITO)(001)表面电子功函数作为表面氧化水平的函数的第一性原理研究

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摘要

The structure and properties of the (001) surface of indium oxide (In_2O_3) and indium tin oxide (ITO) are investigated theoretically. Ultrasoft pseudopotentials and the PBE exchange-correlation functional are used in our calculations. The calculated band structure of bulk In_2O_3, ITO, and their slabs with various surface oxidation levels are compared. Band structure features associated with surface states are detected. The dependence of the calculated electron work function for the In_2O_3 (001) and ITO (001) surfaces on the surface oxidation level is analyzed. It is found that the work function increases with the oxidation level of the surfaces.
机译:从理论上研究了氧化铟(In_2O_3)和氧化铟锡(ITO)的(001)表面的结构和性能。在我们的计算中使用了Ultrasoft伪势和PBE交换相关函数。比较了计算得到的In_2O_3,ITO及其具有不同表面氧化水平的平板的能带结构。检测与表面状态相关的能带结构特征。分析了In_2O_3(001)和ITO(001)表面的电子功函数对表面氧化水平的依赖性。发现功函数随着表面的氧化水平而增加。

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