This article is cited in 1 paper

Semiconductors

Modeling structural and energy characteristics of atoms in a GaS 2D-crystal with point defects

M. M. Asadov^a, S. N. Mustafaeva^b, S. S. Guseinova^b, V. F. Lukichev^c, D. B. Tagiev<sup>a

a</sup> Institute of Catalysis and Inorganic Chemistry, Azerbaijan National Academy of Sciences, Baku, Azerbaijan
^b Institute of Physics Azerbaijan Academy of Sciences, Baku, Azerbaijan
^c Valiev Institute of Physics and Technology of Russian Academy of Sciences

Abstract: The properties of hexagonal gallium monosulphide (GaS) were modeled within the framework of the density functionality theory (DFT) taking into account the impact of vacancies related to a short range ordered structure. It is shown that electron irradiation of a GaS monolayer causes a decrease in conductivity due to formation of point defects. The band structure, density of states and energy properties of GaS supercells with 36 and 48 atoms with monovacancies were calculated. DFT calculations were performed to obtain values of the formation energy of GaS and Ga and S atom vacancies, as well as to determine the degree of vacancies' impact on the properties. Impact of GaS compound composition on the chemical potential value was studied taking into account the Ga-S phase diagram.

Keywords: modeling, DFT calculation, GaS supercells, point defects, energy structure, density of states, formation energy, chemical potential.

Received: 31.07.2021
Revised: 05.09.2021
Accepted: 06.09.2021

DOI: 10.21883/FTT.2022.01.51830.182

Bibliographic databases:

•