Exploring structural, electronic, mechanical, thermal, and optoelectronic properties of CoVGe Half-heusler using first-principle calculations

Abstract The present study examined the structural, electronic, mechanical, thermal and optical properties of the CoVGe half—Heusler compound with GGA-PBE and TB-mBJ exchange correlational potential. These properties were investigated using the full-potential linearized augmented plane wave (FP-LAPW) method, which is associated with the density functional theory (DFT) framework. The density of states (DOS) and band structure were analyzed. The indirect band gaps (Band Transition L→X) of 0.69 eV for GGA-PBE and 0.95 eV for TB-mBJ approaches are obtained, indicating the semiconducting nature of the material. The elastic and thermodynamic properties confirm its mechanical and thermal stability. The Debye temperature ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mi>θ</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>D</mml:mi> </mml:mrow> </mml:msub> </mml:math> ) of 589 K is obtained, indicating stronger atomic bonding and higher vibrational frequencies within a material. The various optical properties such as dielectric function, refractive index, extinction coefficient, optical conductivity, absorption coefficient, electron-energy loss spectrum, and reflectivity were investigated. The research findings revealed that CoVGe half—Heusler compound is more appropriate candidate for optoelectronic energy applications.