First-Principles Insights into Mo and Chalcogen Dopant Positions in Anatase, TiO₂

This study employs density functional theory (DFT) to investigate the electronic and optical properties of molybdenum (Mo) and chalcogen (S, Se, Te) co-doped anatase TiO₂. Two co-doping configurations were examined: Model 1, where the dopants are adjacent, and Model 2, where the dopants a...

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主要な著者:	W. A. Chapa Pamodani Wanniarachchi, Ponniah Vajeeston, Talal Rahman, Dhayalan Velauthapillai
フォーマット:	Artigo
言語:	Inglês
出版事項:	MDPI AG 2025-07-01
シリーズ:	Computation
主題:	DFT co-doped bandgap photocatalysis
オンライン･アクセス:	https://www.mdpi.com/2079-3197/13/7/170
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