CAJ | 학술논문

基于密度泛函理论的第一性原理平面波超软赝势方法，建立SnO2超晶胞模型并进行几何结构优化，对其能带结构进行了模拟计算．结果显示，导带底和价带顶位于G点处，表明SnO2是一种直接带隙半导体．同时，采用脉冲激光沉积法分别在蓝宝石衬底和Si衬底上制备出SnO2薄膜及n-SnO2/p-Si异质结．扫描电镜结果表明，SnO2薄膜晶粒均匀．霍尔测试结果表明，SnO2薄膜载流子浓度高达1.39×1020 cm-3．吸收谱测试表明，SnO2薄膜光学带隙为3.73 eV．n-SnO2/p-Si异质结的I-V曲线显示出其良好的整流特性．
기우밀도범함이론적제일성원리평면파초연안세방법，건립SnO2초정포모형병진행궤하결구우화，대기능대결구진행료모의계산．결과현시，도대저화개대정위우G점처，표명SnO2시일충직접대극반도체．동시，채용맥충격광침적법분별재람보석츤저화Si츤저상제비출SnO2박막급n-SnO2/p-Si이질결．소묘전경결과표명，SnO2박막정립균균．곽이측시결과표명，SnO2박막재류자농도고체1.39×1020 cm-3．흡수보측시표명，SnO2박막광학대극위3.73 eV．n-SnO2/p-Si이질결적I-V곡선현시출기량호적정류특성．
Based on first-principles DFT plane-wave pseudopotential method , Establish a SnO 2 supercell model and optimize its geometry structure , then calculate for its band structure .The results show that bottom of the conduction band and top of the valence band are located at the point G , SnO2 is a direct band gap semiconductor .The sap-phire substrate and Si substrate of the SnO 2 films were prepared by pulsed laser deposition , and then the n-SnO2/p-Si heterojunction was prepared .Scanning electron microscope result shows that crystal grains evenly of SnO 2 films. Hall effect measurement result shows that the carrier concentration up to 1.39 ×1020 cm-3 .Ultraviolet-visible ab-sorption result shows that SnO 2 films have an optical band gap of about 3.73 eV.The I-V Curves of n-SnO2/p-Si heterojunction shows its good rectifying properties .