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
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

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

doi: 10.1063/1674-0068/28/cjcp1505100
  • Received Date: 2015-05-18
  • 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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

doi: 10.1063/1674-0068/28/cjcp1505100

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.

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
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

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