Position: Home > Articles > First-principles study of the electronic and optical properties of SnO_2
Journal of Henan Institute of Science and Technology(Natural Science Edition)
2011,39
(1)
83-87
SnO_2电子结构及其光学特性的第一性原理计算
作 者：
刘亚明;姚树文;刘玉波
单 位：
河南科技学院
关键词：
SnO;第一性原理;电子结构;光子特性.
摘 要：
采用基于密度泛函理论的第一性原理计算了金红石结构SnO2的电子结构和光学特性.在不同的截断能下优化SnO2晶胞得:Ecut取380eV最合适,此时a=b=0.4900nm,c=0.3285nm,Eg=1.258eV.通过分析其复介电函数、反射谱、吸收谱以及损失函数等谱线的峰值,可知这些峰值与电子在价带导带间的跃迁有关.计算的光学特性与能带结构态密度吻合很好,为SnO2在光电领域的设计与应用提供了理论依据.
译 名：
First-principles study of the electronic and optical properties of SnO_2
作 者：
Liu Yaming,Yao Shuwen,Liu Yubo(Henan Institute of Science and Technology,Xinxiang 453003,China)
关键词：
First-principle,SnO2,electronic-structure,optical property
摘 要：
Using first-principles augmented density functional theory(DFT),the electronic and optical properties of rutile SnO2 are calculated.The crystal cell was optimized under the different cut-off energies:Ecut=380 eV is the most suitable and the parameters and band gap Eg are 0.490 0nm,0.328 5nm and 1.258 eV separately.Analyzing the peaks of dielectric functions,reflection spectra,adsorption spectra and loss function,it's found that peaks are related to the electron-transition between the valence band(VB) and conduction band(CB).The calculated optical properties agree well with the band structure and density of state(DOS),which offers theoretical suppuration for the design and application of SnO2 in optoelectronic fields.
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