Structural, electronic, optical, and thermoelectric properties of Li2ZnCl4 based on density functional theory computations

Theoretical predictions of ground-state properties can be validated for any material based on first-principles calculations. In the present study, we analyzed the compound Li 2 ZnCl 4 to assess its feasibility for application in optical, electrical, and thermoelectric devices. We performed geometry optimization for spinel (cubic) and olivine (orthorhombic) structures because this compound undergoes a phase transition between these two structures at a given temperature. The theoretical results suggested that this compound is stable in an orthorhombic structure. Calculations were performed to determine the electronic, optical, and transport properties of the cubic and orthorhombic structures. According to the calculated electronic properties, we conclude that Li 2 ZnCl 4 is a wide bandgap insulator. The effective masses of the electrons and holes were also calculated. These optical and thermoelectric studies indicate that Li 2 ZnCl 4 is a potential candidate for use in optoelectronic and thermoelectric devices. • Total energy calculation. • Li 2 ZnCl 4 compound is a Wide-bandgap insulator (WBGI). • The effective mass of electrons and holes were calculated to be 2.03 and 6.09 m e . • Higher values of Seebeck coefficient, Hall coefficient indicates that the materials application towards thermo-electric devices.