Achieving Pliable GaP/GaInP/GaAs/GaInAs Hybrid Semiconductors through Atom Doping: An Architectural Modeling via Quantum Chemical Study

This work aims to investigate heteroclusters of (Si, Zn, Ag)-Doped GaInP/GaInAs, which can attract considerable attention for storage energy in solar cells. A comprehensive investigation on energy grabbing by GaInP, SiGaInP, ZnGaInP, AgGaInP, GaInAs, SiGaInAs, ZnGaInAs, AgGaInAs was carried out including using DFT computations at the CAM–B3LYP–D3/6-311+G (d,p) level of theory. The atoms of P/As10, P/As14 extracted from ternary heteroclusters of GaInP and GaInAs have exhibited the fluctuation in the range of -1.5 to +1 coulomb with an average electric potential of about -20 a.u. Electromagnetic and thermodynamic properties of GaInP, SiGaInP, ZnGaInP, AgGaInP, GaInAs, SiGaInAs, ZnGaInAs, and AgGaInAs heteroclusters have been evaluated. In GaInP and GaInAs, the photo-excited electrons and holes are strongly bound by the excitons because of their large exciton binding energy as EoAgGaInX> EoZnGaInX> EoSiGaInX (X=P or As) due to their efficient exciton dissociation. Therefore, it can be considered that zinc and silver atoms in the functionalized ZnGaInP/As and AgGaInP/As might have more impressive sensitivity for accepting electrons in the process of the energy adsorption mechanism. The changes of Gibbs free energy versus dipole moment could detect the maximum efficiency of AgGaInP and AgGaInAs heteroclusters for energy storage in the solar cells through 〖∆G〗_(f, AgGaInP )^o= –134.9792×103 kcal/mol and 〖∆G〗_(f, AgGaInAs )^o= –132.1931×103 kcal/mol, respectively. It can be observed that doped heteroclusters of AgGaInX and ZnGaInX (X=P or As) might ameliorate the capability of GaInX(X=P or As) in solar cells for energy storage.