First Principles Study on The Effect of Single Beryllium and Magnesium Adatom on Germanane Monolayer Surface

Alhassan Shuaibu; Oyedare Peter Olusola; Jamila Muhammad Wada; Yakubu Aliyu Tanko; Maharaz Mohammed Nasir

doi:10.61343/jcm.v2i02.53

Authors

Alhassan Shuaibu Kaduna state university, Nigeria
Oyedare Peter Olusola Science Laboratory Department Federal Polytechnic Ede, Osun State
Jamila Muhammad Wada Science Laboratory Department Federal Polytechnic Ede, Osun State
Yakubu Aliyu Tanko Department, of Physics Kaduna State University, Kaduna, State, Nigeria
Maharaz Mohammed Nasir Department of Physics Federal University Dutse. Jigawa State

DOI:

https://doi.org/10.61343/jcm.v2i02.53

Keywords:

Germanene Monolayer, Density Functional Theory, Adsorption, Electronic Properties

Abstract

Theoretical calculations predict that unlike the planar structure of graphene, the germanene also has stable, two-dimensional (2D), low-buckled, honeycomb structure which make it more interested in the field of optoelectronic applications recently, but the major issue with germanene are larger germanium-germanium (Ge-Ge) interatomic distance and zero energy band gap which become a great research gap. In this study, the effect of alkaline earth metal (AEM) Magnesium (Mg) and Beryllium (Be) adsorption on germanane monolayer within the density functional theory as implemented in Quantum ESPRESSO code has been investigated, Our calculated equilibrium hexagonal lattice constant a and the buckling height δ are found to be 4.047 Å and 0.689 Å respectively, among the chosen adsorptions sites (H, B and T) B side is found to be the most favourable side for both Be and Mg absorptions, due to the less adsorption energy and AEM-Ge distances. For the electronic properties. The Be and Mg adsorptions lead to semiconducting behaviour with direct gap of about 0.206 eV 0.629 eV for Be and Mg adsorption respectively. The obtained results are in agreement with many reported theoretical results.

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