Analyzing opto-electronic and transport characteristics of ZnSc2Se4 and CdSc2Se4 spinels for opto-electronic and energy storage devices

Abstract

ZnSc2Se4 and CdSc2Se4 spinels in cubic phase are analyzed by using ab-initio total energy calculations in order to examine their structure along with optoelectronic and thermoelectric characteristics. We used Perdew–Burke–Ernzerhof (PBEsol) generalized gradient approximation (GGA) to evaluate the structural parameters and found that our predicted parameters are good compared with existing other theoretical and experimental results. In addition, we employed the recently developed modified Becke and Johnson (mBJ) potential for the prediction of accurate electronic bandgap measurements of ZnSc2Se4 and CdSc2Se4. By employing mBJ potential, direct bandgap nature of studied spinels is absorbed from electronic band structure plots, which indicate that bandgap decreases as cation Zn is replaced by Cd. Predicted values of bandgap are [Formula: see text] eV for ZnSc2Se4 and [Formula: see text] eV for CdSc2Se4 using mBJ potential representing the studied spinels which play a vital role in the field of opto-electronic devices operating in visible range of spectrum. On the basis of direct bandgaps nature, we also investigate optical characteristic in detail as a function of incident photon energy (0–12 eV). Further, electronic transport characteristic of studied spinels is also investigated with respect to temperature (K) and chemical potential (eV) for their application in energy storage devices.