Investigation of Scandium-Based III-V Compounds: A Density Functional Examination of Chemical, Electronic, Elastic, and Structural Bonding Properties

The structural, elastic, electronic, and chemical bonding characteristics of scandium-based III-V compounds across crystal structures of zinc-blende, rock-salt, and cesium chloride are examined in this work using density functional theory. We found bulk moduli, elastic constants, lattice parameters, and electronic band structures using WC-GGA and mBJ-WCGGA potentials. The findings show that bulk moduli and lattice constants are inversely correlated. ScN is a semiconductor, according to electronic band structure analysis, whereas the other compounds, depending on the crystal structure, have semimetallic or metallic characteristics. These compounds also exhibit a combination of covalent and ionic bonding. These discoveries deepen our knowledge of these substances and provide important new information about how they might be used in optoelectronics and other technological domains.