Doping Characteristics and Band Engineering of InSe for Advanced Photodetectors: A DFT Study.

Two-dimensional materials have emerged as core components for next-generation optoelectronic devices due to their quantum confinement effects and tunable electronic properties. Indium selenide (InSe) demonstrates breakthrough photoelectric performance, with its remarkable light-responsive characteristics spanning from visible to near-infrared regions, offering application potential in high-speed imaging, optical communication, and biosensing. This study investigates the doping characteristics of InSe using first-principles calculations, focusing on the doping and adsorption behaviors of Argentum (Ag) and Bismuth (Bi) atoms in InSe and their effects on its electronic structure. The research reveals that Ag atoms preferentially adsorb at interlayer vacancies with a binding energy of -2.19 eV, forming polar covalent bonds. This reduces the band gap from the intrinsic 1.51 eV to 0.29-1.16 eV and induces an indirect-to-direct band gap transition. Bi atoms doped at the center of three Se atoms exhibit a binding energy of -2.06 eV, narrowing the band gap to 0.19 eV through strong ionic bonding, while inducing metallic transition at inter-In sites. The introduced intermediate energy levels significantly reduce electron transition barriers (by up to 60%) and enhance carrier separation efficiency. This study links doping sites, electronic structures, and photoelectric properties through computational simulations, offering a theoretical framework for designing high-performance InSe-based photodetectors. It opens new avenues for narrow-bandgap near-infrared detection and carrier transport optimization.