First-Principles Study on Electronic and Optical Properties of Graphene-Like Boron Phosphide Sheets
- Received Date: 2015-05-18
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.
|Citation:||Shao-feng Wang, Xiao-jun Wu. First-Principles Study on Electronic and Optical Properties of Graphene-Like Boron Phosphide Sheets[J]. Chinese Journal of Chemical Physics , 2015, 28(5): 588-594. doi: 10.1063/1674-0068/28/cjcp1505100|