Electronic, optical properties, surface energies and work functions of Ag8SnS6： First-principles method-中国Betway体育网页登陆

摘要 TernarymetalchalcogenidesemiconductorAg8SnS6,whichisanefficientphotocatalystundervisiblelightradiation,isstudiedbyplane-wavepseudopotentialdensityfunctionaltheory.Aftergeometryoptimization,theelectronicandopticalpropertiesarestudied.Ascissoroperatorvalueof0.81eVisintroducedtoovercometheunderestimationofthecalculationbandgaps.Thecontributionofdifferentbandsisanalyzedbyvirtueoftotalandpartialdensityofstates.Furthermore,inordertounderstandtheopticalpropertiesofAg8SnS6,thedielectricfunction,absorptioncoefficient,andrefractiveindexarealsoperformedintheenergyrangefrom0to11eV.TheabsorptionspectrumindicatesthatAg8SnS6hasagoodabsorbencyinvisiblelightarea.Surfaceenergiesandworkfunctionsof(411),(413),(211),and(112)orientationshavebeencalculated.TheseresultsrevealthereasonforanoutstandingphotocatalyticactivityofAg8SnS6.

1Lanli Chen;Hongduo Hu;Zhihua Xiong.A role of Eu-doping on Electronic Structure and Optical Properties of ZnO from First-principles.物理,2013-02.
2Mei Tang;Lei Liu;Yan Chenga;Guang-Fu Ji.First-principles study of structural, elastic, and electronic properties of CeB6 under pressure.物理,2015-06.
3Jian-Bing Gu;Chen-Ju Wang;Lin Zhang;Yan Cheng;Xiang-Dong Yang.First-principles investigation of structural, mechanical, electronic, and bonding properties of NaZnSb.物理,2015-04.
4刘迁禹;张启仁;庄松林.First-Principles Studies on the Electronic Structures and Optical Properties for the PbWO4 Crystal Containing V^2-pb.物理,2005-02.
5ZHANG Guoxu YU Haitao XIE Ying.First-principles Study on the Electronic and Bonding Properties of PbTiO3 （110） Polar Terminations.化学,2015-05.
6Tai-Gang Liu;Wen-Qing Zhang;Yan-Li Li.First-principles study on the structure, electronic and magnetic properties of HoSin （n=1-12, 20） clusters.物理,2014-02.
7施毅敏;叶绍龙.First principles study on electronic structure and optical properties of novel Na-hP4 high pressure phase.金属材料,2010-06.
8杨平;李培;张立强;王晓亮;王欢;宋喜福;谢方伟.Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO： first-principles calculations.物理,2012-01.
9陈东;徐国亮;张新伟;赵英路;余本海;施德恒.First-Principles Calculations of Elastic Properties of LaNi5 Compound.物理,2008-08.
10Xiao-qingLi.Mechanical properties of bee Fe-Cr alloys by first-principles simulations.物理,2012-03.

Electronic, optical properties, surface energies and work functions of Ag8SnS6： First-principles method

来源期刊

相关推荐

同分类资源更多

相关关键词