A Theoretical Study of 2D Boron Monochalcogenide BX For Energy Storage Conversion Applications

Abstract

The present thesis explores 2D Boron Monochalcogenide BX (X = S, Se, Te), a novel class of 2D materials. Density functional theory (DFT) was employed to investigate the properties and possible application of 2D Boron Monochalcogenide. There are three materials, BS, BSe, and BTe, in two phases 1T and 2H have been studied. We have calculated structural parameters like lattice constants, bond lengths, and bond angles along with stability factors such as cohesive energy/unitcell, phonon dispersion curves, and AIMD simulations at 300 K. Our results confirm the dynamic and thermal stability of all monolayers. We have also investigated electronic, optical, and transport newlineproperties, and outcomes are: all monolayers are wide and indirect bandgap semiconductors; their abruption peaks lie in the UV region of the electromagnetic spectrum and small effective masses and high carrier mobilities. In the application part, we have investigated thermoelectric properties, application in hydrogen storage, photocatalyst application, and bifunctional electrocatalysts application for OER/ORR processes. The theoretical predictions of the thesis motivate future newlineexperimental studies of the synthesis of these monolayers.