First principles calculations of electronic structure and optical properties of high-throughput multiple-element-doped In 2 O 3 by HSE06 method

Abstract In 2 O 3 is a semiconductor oxide that exhibits exceptional optoelectronic potential owing to its wide bandgap, low resistivity. In this study, the hybrid functional Heyd–Scuseria–Ernzerhof (HSE06) method was systematically employed within the framework of first-principles calculations to investigate the electronic and optical properties of both pristine and doped In 2 O 3 (Mo, Ti, N, Ga, Ir, La, and W). The results demonstrate that the HSE06 method accurately predicts the band structure of In 2 O 3 , yielding a fundamental bandgap of 2.168 eV, which closely agrees with experimental values. Furthermore, Mo, W, and Ga doping were found to significantly enhance the optoelectronic performance of In 2 O 3 . Specifically, Ga doping increases the intrinsic bandgap and extends optical absorption into the visible range, while Mo and W doping introduce low-energy absorption peaks and improve conductivity through modulation of the band structure. Mechanistic insights based on the density of states and dielectric functions reveal that interband transitions dominate the optical response, as evidenced by the reflection spectra and energy loss function (Im) profiles. Notably, Ga-doped In 2 O 3 exhibits optimized visible-light harvesting capability, offering valuable insights for the design of high-performance transparent conductive oxides. These findings establish a computational framework for tailoring In 2 O 3 -based materials for applications in photovoltaics and optoelectronic devices through strategic doping.