Computational quantum chemical analysis of structural and electronic properties of functionalized gallium sulfide (GaS) nanoflakes

Abstract

In this study, structural and electronic properties of the gallium sulfide (GaS) nanoflakes have been examined using density functional theory (DFT) in terms of global descriptors. The edges of the pristine GaS nanoflakes are functionalized with hydrogen (H), chlorine (Cl), and fluorine (F) atoms. The edge functionalization of pristine GaS nanoflakes modulates the structural parameters, electronic energy gap, and reactivity descriptors of the nanoflake (hardness and softness values). Pristine GaS flake shows an energy gap of 1.06 eV. The Cl and F functionalized nanoflakes show a band gap in the IR region (0.49 eV) while hydrogenation shifts the energy gap to the visible region (1.93 eV). The values of band gap tunability ranging from IR to visible region indicate their potential towards photo-catalysis. A high softness value of 2.04 eV has been found for F functionalized GaS nanoflakes indicating it as good candidate for corrosion inhibitors.