Zhang Qiankai, Wang Yang, Jia Yonggang, Yan Wenchao, Li Qinghao, Zhou Jun, Wu Kai
School of Electronics and Information, Xi'an Polytechnic University, Xi'an 710048, China.
Xi'an Key Laboratory of Interconnected Sensing and Intelligent Diagnosis for Electrical Equipment, Xi'an Polytechnic University, Xi'an 710048, China.
Molecules. 2023 Oct 17;28(20):7134. doi: 10.3390/molecules28207134.
Cation-anion co-doping has proven to be an effective method of improving the photocatalytic performances of CaTiO perovskites. In this regard, (La/Ce-N/S) co-doped CaTiO models were investigated for the first time using first-principles calculations based on a supercell of 2 × 2 × 2 with La/Ce concentrations of 0.125, 0.25, and 0.375. The energy band structure, density of states, charge differential density, electron-hole effective masses, optical properties, and the water redox potential were calculated for various models. According to our results, (La-S)-doped CaTiO with a doping ratio of 0.25 (LCOS1-0.25) has superior photocatalytic hydrolysis properties due to the synergistic performances of its narrow band gap, fast carrier mobility, and superb ability to absorb visible light. Apart from the reduction of the band gap, the introduction of intermediate energy levels by La and Ce within the band gap also facilitates the transition of excited electrons from valence to the conduction band. Our calculations and findings provide theoretical insights and solid predictions for discovering CaTiO perovskites with excellent photocatalysis performances.
阳离子-阴离子共掺杂已被证明是提高钙钛矿型CaTiO光催化性能的有效方法。在此方面，首次基于2×2×2超胞、La/Ce浓度分别为0.125、0.25和0.375，利用第一性原理计算研究了(La/Ce-N/S)共掺杂CaTiO模型。计算了各种模型的能带结构、态密度、电荷差分密度、电子-空穴有效质量、光学性质以及水的氧化还原电位。根据我们的结果，掺杂比为0.25的(La-S)掺杂CaTiO（LCOS1-0.25）具有优异的光催化水解性能，这归因于其窄带隙、快速载流子迁移率和出色的可见光吸收能力的协同性能。除了带隙减小外，La和Ce在带隙内引入中间能级也促进了激发电子从价带向导带的跃迁。我们的计算和发现为发现具有优异光催化性能的钙钛矿型CaTiO提供了理论见解和可靠预测。
