Efficiency Enhancement of GaN/InN-Based Solar Cells through Doping with Si, Zn, Ag Elements: A Physico-Chemical Study of Nanosurface by First-Principles Calculation

As applied materials for storage energy in solar cells, hetero clusters of GaN, InN, GaInN, GaInSiN, GaInZnN, GaInAgN can attract considerable attention in materials science. A comprehensive investigation on energy grabbing by GaN, InN, GaInN, GaInSiN, GaInZnN, GaInAgN was carried out including using DFT computations at the CAM-B3LYP-D3/6-311+G(d,p) level of theory. Electromagnetic and thermodynamic properties of GaN, InN, GaInN, GaInSiN, GaInZnN, GaInAgN hetero clusters have been evaluated. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, PDOS, and ESP for GaN, InN, GaInN, GaInSiN, GaInZnN, GaInAgN hetero clusters. The two hetero clusters of GaInZnN and GaInAgN with the fluctuations of In, Ga, N and transition metals of Zn, Ag have indicated the same sensitivity graph of electric potential via charge distribution with $$R_{{{\text{Zn}}/{\text{Ag}} - {\text{GaInN}}}}^{2}$$ = 0.9998. Therefore, it can be considered that zinc and silver atoms in the functionalized GaInZnN and GaInAgN may have more effective sensitivity for admitting the electrons in the status of energy adsorption mechanism. Furthermore, GaInAgN is potentially advantageous for certain high-frequency applications requiring solar cells for energy storage. The advantages of silver over indium gallium nitride include its higher electron and hole mobility, allowing silver doping devices to operate at higher frequencies than silicon and zinc doping devices. As a matter of fact, it can be observed that doped hetero clusters of GaInZnN and GaInAgN might ameliorate the capability of GaInN in solar cells for energy storage.