Study of electronic structure and optical properties of Sn0.9375TM0.0625O2 (TM=Mo, Ru, Rh, Pd, Ag) based on the first-principles

First-principles calculation was performed to explore the electronic structures and optical properties of transition metals (TM) doped SnO₂ (TM=Mo, Ru, Rh, Pd, Ag), with the expectation of enhancing the performances of SnO₂-based optical devices. The impacts of different initial-spin settings on the structure were tested and we find it does not affect the average net charge of Sn and O. After selecting a suitable doping concentration, Sn_0.9375TM_0.0625O₂, we confirmed the stability of all doped systems using the formation energy analysis, find that Mo-doped SnO₂ is the easiest to produce and Mo elements has the highest solubility. Analysis based two different calculation methods (GGA-PBE and HartreeFock Hartree-Fock) shows that all doped systems are direct-gap semiconductors and the band gap (spin up/spin down) is reduced comparing with the intrinsic. In the visible light region, all doped systems’ optical absorptions are red-shifted to lower-energy region comparing with pure. The reflectivity of Ag-doped SnO₂ has the most excellent performance enhancement in the infrared region, indicating that have the potential for application of anti-infrared radiation electronic devices. Our study provided the theoretical foundation for the directional design and preparation of SnO₂-based microelectronic and optoelectronic devices.

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