A Systematic study of structural and electronic properties of beryllium and nitrogen co-doped stanene for optoelectronic application: A systematic study of structural and electronic properties of beryllium and nitrogen

Dauda Abubakar; Abdullahi Lawal; Rakiya Haruna; Musa Bello

doi:10.54117/gjpas.v3i2.147

Authors

Dauda Abubakar Department of Physics, Faculty of Science, Sa’adu Zungur University, Gadau, Bauchi State, Nigeria
Abdullahi Lawal Federal Collage of Education, Zaria
Rakiya Haruna Department of Physics, Federal College of Education, Zaria, Kaduna State, Nigeria
Musa Bello Department of Physics, Federal College of Education, Zaria, Kaduna State, Nigeria

DOI:

https://doi.org/10.54117/gjpas.v3i2.147

Keywords:

DFT, Stanene, Co-doping, Solar cells

Abstract

This paper investigates the structural and electronic properties of doped/co-doped stanene with Be and N atoms using first principles calculations. The computed lattice parameters, bond length and bond angle with van der Waals corrections (vdW-DFC09x) were found to be close to the experimental results. Band structure calculations revealed that pure stanene is a zero-band gap material with Dirac cone located at K-point and this matched very well with previous theoretical and experimental results. Be doped stanene exhibits a band gap above the Fermi level of 0.29, 0.56 and 1.1 eV for 5.6 %, 11.1 % and 16.7 % concentrations, indicating that Be doped stanene could behave as degenerate semiconductor. For N doped stanene the band-gap below the Fermi level were 0.30, 0.45 and 0.96 eV for 5.6 %, 11.1 % and 16.7 % doping concentrations. Our results show that there is transition from metallic nature as in the case of pure stanene to semiconductor for Be and N mono-doped stanene. Additionally, Be-N co-doped stanine opens up a wider band gap in comparison with the mono doping. A band gap value of 1.24 eV was formed above the Fermi level in the case of Be-N co-doping showing p-type character. Accordingly, our findings suggested that Be-N co-doped stanene is a promising material for optoelectronic, solar and other application like Be-N co-doped graphene.

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A Systematic study of structural and electronic properties of beryllium and nitrogen co-doped stanene for optoelectronic application