First-Principles Study: The Optoelectronic Properties of the Wurtzite Alloy InGaN Based Solar Cells, within Modified Becke-Johnson (mBJ) Exchange Potential
Abstract
Numerical simulation based on Full Potential-Linerazed Augmented Plane Wave calculations (FP-LAPW) is implemented in WIEN2K code to study the fundamental structural and optoelectronic properties of the Wurtzite ternary alloy structure InxGa1-xN (x = 0.125, 0.375, 0.625 and 0.875) matched on GaN substrate using a 16-atom supercell. The generalized gradient approximation of Wu and Cohen, the standard local density approach, and the Tran-Blaha modified Becke–Johnson potential were applied to improve the band structure and optical properties of the concerning compounds. Whenever conceivable, we compare the obtained results by experiments and computations performed with diverse computational schemes. In those alloys, the essential points in the optical spectra display the passage of electrons from the valance band to the unoccupied states in the conduction band. The results lead that Becke–Johnson potential will be a promising potential for the bandgaps engineering of III-V compounds which supplied that those materials had crucial absorption coefficients that lead to the application for optoelectronics components, especially solar cells.
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