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 SnO 2 (TM=Mo, Ru, Rh, Pd, Ag), with the expectation of enhancing the performances of SnO 2 -based optical devices. The impacts of different initial-spin settings on...

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Veröffentlicht in:Optical and quantum electronics 2024-09, Vol.56 (9), Article 1536
Hauptverfasser: Wang, Xin, Wang, Yijie, An, Zhiyuan, Lu, Dawei, Zhou, Huan, Yang, Yuqing, Yang, Song, Bian, Ying
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Sprache:eng
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Zusammenfassung:First-principles calculation was performed to explore the electronic structures and optical properties of transition metals (TM) doped SnO 2 (TM=Mo, Ru, Rh, Pd, Ag), with the expectation of enhancing the performances of SnO 2 -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 0.9375 TM 0.0625 O 2 , we confirmed the stability of all doped systems using the formation energy analysis, find that Mo-doped SnO 2 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 SnO 2 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 SnO 2 -based microelectronic and optoelectronic devices. Graphical abstract
ISSN:1572-817X
0306-8919
1572-817X
DOI:10.1007/s11082-024-07403-6