节点文献

含B闪锌矿三元系半导体B_xIn_1-xP和B_xGa_1-xP带隙理论预测

Theoretical Analysis of Band-Gap Properties of B_xIn_1-xP and B_xGa_1-xP Alloys

推荐 CAJ下载
PDF下载
不支持迅雷等下载工具，请取消加速工具后下载。

【Author】 Xiong Deping1,,Ren Xiaomin1,Wang Qi2,Shu Wei1,Zhou Jing1,Lü Jihe1,Huang Hui1,and Huang Yongqing1(1 Key Laboratory of Optical Communication and Lightwave Technologies of the Ministry of Education,Beijing 100876,China)(2 Institute of Continuing Education,Beijing University of Posts and Telecommunications,Beijing 100876,China)

【机构】北京邮电大学光通信与光波技术教育部重点实验室；北京邮电大学继续教育学院；北京邮电大学光通信与光波技术教育部重点实验室北京100876；北京100876；

【摘要】利用第一性原理计算方法,用广义梯度近似(GGA)处理电子之间的交换关联能,计算了BxIn1-xP,BxGa1-xP的带隙结构.BxIn1-xP的带隙弯曲参数b_Eg(Γ)=4.32eV,b_Eg(X)=1.8eV,它从直接带隙转变为间接带隙时B的含量为0.47;在小量B的掺入下,可使BxIn1-xP的带隙变小,在x=0.15时带隙达到最小值1.33eV.BxGa1-xP的带隙弯曲参数b_Eg(Γ)=1.37eV,b_Eg(X)=2.46eV,在整个组分内是间接带隙.BxIn1-x-P,BxGa1-xP有较大的带隙弯曲参数,是由于组成它们的二元系之间存在较大的晶格失配.更多还原

【Abstract】 The band gaps of ternary zinc blende BxIn1-xP and BxGa1-xP alloys are calculated using first principles in the generalized gradient approximation(GGA),and their bowing parameters are obtained.For BxIn1-xP,the bowing parameters are b_Eg(Γ)=4.32eV and b_Eg(X)=1.8eV,the crossover composition from direct to indirect gap is 0.47,the direct gap varies from 1.33 to 1.47eV,and the addition of a small amount of B will reduce the alloy gap.For BxGa1-xP,the whole x range is indirect gap,and the bowing parameters are b_Eg(Γ)=1.37eV and b_Eg(X)=2.46eV.The reason that BxIn1-xP and BxGa1-xP have relatively large bowing parameters is the large lattice mismatch between their binary alloys.更多还原