G0W0 Calculations of optoelectronic properties of Graphene/hBN for Solar cells and near infrared Photodetector.

Dauda Abubakar; Musa Muhammad Salihu; Abdullahi Lawal; Musa Bello; Ahmed Musa Kona; Sadiq Abubakar Dalhatu

doi:10.54117/gjpas.v3i2.152

Authors

Dauda Abubakar Department of Physics, Faculty of Science, Sa’adu Zungur University, Gadau, Bauchi State, Nigeria
Musa Muhammad Salihu Department of Physics, Ahmadu Bello University, Zaria, Kaduna State, Nigeria
Abdullahi Lawal Department of Physics, Ahmadu Bello University, Zaria, Kaduna State, Nigeria
Musa Bello Department of Physics, Federal University of Education, Zaria, Kaduna State, Nigeria
Ahmed Musa Kona Department of Physics, Federal University of Education, Zaria, Kaduna State, Nigeria
Sadiq Abubakar Dalhatu Federal University of Health Sciences Azare, Bauchi State, Nigeria

DOI:

https://doi.org/10.54117/gjpas.v3i2.152

Keywords:

Graphene, hBN, DFT, G0W0, Electron-electron interaction

Abstract

It is known that low optical absorption in graphene-based devices can be dramatically improved. However, integrating hexagonal boron nitride (hBN) with graphene in a heterostructure appears to be a promising approach to open the band gap in graphene in order to overcome the low absorption behavior in graphene-based devise for optoelectronic applications. Hence, to expose the hidden potential of hBN heterostructure, detailed knowledge of its electronic properties are needed. In this paper, electronic properties of hBN/graphene heterostructure are performing by highly accurate first-principles many-body perturbation theory. The calculated G0W0 band gap of hBN sheet was found to be 6.09 eV and this value is in good agreement with experimental value of 6 eV. For the heterostructure the calculated band gaps of hBN/graphene by varying the interlayer distance from 1.5 to 3.5 Å was found to be 1.76, 1.70, 0.84, 0.22 0.04 eV for interlayer distance of 1.5, 2.0, 2.5, 3.0 and 3.5 eV. The energy analysis of hBN/graphene heterostructure reveals that the most stable configuration is the one in which the either B or N atom of hBN facing to graphene is above the hole center of graphene. More attractively, strong absorption within visible light wavelengths in hBN/graphene sheets suggest that the heterostructure is a promising candidate for solar cells applications.

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