• 中文核心期刊要目总览
  • 中国科技核心期刊
  • 中国科学引文数据库(CSCD)
  • 中国科技论文与引文数据库(CSTPCD)
  • 中国学术期刊文摘数据库(CSAD)
  • 中国学术期刊(网络版)(CNKI)
  • 中文科技期刊数据库
  • 万方数据知识服务平台
  • 中国超星期刊域出版平台
  • 国家科技学术期刊开放平台
  • 荷兰文摘与引文数据库(SCOPUS)
  • 日本科学技术振兴机构数据库(JST)

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

First-Principles Study on Electronic and Optical Properties of Graphene-Like Boron Phosphide Sheets

  • 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.

     

    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.

     

/

返回文章
返回