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类石墨烯硼-磷单层材料的电子与光学性能的第一性原理计算研究
王少峰,武晓君*
作者单位E-mail
王少峰 中国科学技术大学材料科学与工程系中国科学院能量转换材料重点实验室合肥230026  
武晓君* 中国科学技术大学材料科学与工程系中国科学院能量转换材料重点实验室合肥230026中国科学技术大学量子信息与量子科技前沿协同创新中心合肥230026中国科学技术大学合肥微尺度物质科学国家实验室(筹)合肥230026 xjwu@ustc.edu.cn 
摘要:
基于第一性原理计算,对硼-磷单层材料的电子结构和光学性质进行系统地理论研究. 全局结构搜索和第一性原理分子动力学模拟现实二维硼-磷单层材料能量最低的结构与石墨烯类似,具有很高的稳定性. 类石墨烯二维硼-磷单层是直接带隙半导体,带隙宽度1.37 eV,其带隙宽度随层数增加而减少. 硼-磷单层的带隙宽度受外界应力影响.硼-磷单层的载流子迁移率达到106 cm2/V. MoS2/BP二维异质结可用于光电器件,其理论光电转换效率为17.7%?19.7%. 表明类石墨烯硼-磷二维材料在纳米电子器件与光电子器件的潜在应用价值.
关键词:  密度泛函,硼-磷单层材料,电子结构,光学性质
DOI:10.1063/1674-0068/28/cjcp1505100
分类号:
基金项目:
First-Principles Study on Electronic and Optical Properties of Graphene-Like Boron Phosphide Sheets
Shao-feng Wang,Xiao-jun Wu*
Abstract:
Two-dimensional semiconducting materials with moderate band gap and high carrier mobil-ity have a wide range of applications for electronics and optoelectronics in nanoscale. On the basis of first-principles calculations, we perform a comprehensive study on the electronics and optical properties of graphene-like boron phosphide (BP) sheets. The global structure search and first-principles based molecular dynamic simulation indicate that two-dimensional BP sheet has a graphene-like global minimum structure with high stability. BP monolayer is semiconductor with a direct band gap of 1.37 eV, which reduces with the number of layers. Moreover, the band gaps of BP sheets are insensitive to the applied uniaxial strain.= The calculated mobility of electrons in BP monolayer is as high as 106 cm2/(V·s). Lastly, the MoS2/BP van der Waals heterobilayers are investigated for photovoltaic applications, and their power conversion efficiencies are estimated to be in the range of 17.7%-19.7%. This study implies the potential applications of graphene-like BP sheets for electronic and optoelectronic devices in nanoscale.
Key words:  Density functional theory, BP sheet, Electronic structure, Optical properties