Theoretical study on the electronic structure properties of a PbS quantum dot adsorbed on TiO₂ substrates and their role on solid-state devices

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• 作者：T.G. D&iacute ; az Rodr&iacute ; guez^a ; J.A. Reyes-Nava^b ; M. Pacio^a ; H. Ju&aacute ; rez^a ; Jes&uacute ; s Mu&ntilde ; iz^c ; ^d ; ^{jms@ier.unam.mx}
• 关键词：Renewable energy ; Molecular Dynamics ; DFT ; Quantum dot ; PbS@TiO2 ; Energy storage
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：15 January 2017
• 年：2017
• 卷：1100
• 期：Complete
• 页码：83-90
• 全文大小：1242 K
• 卷排序：1100

文摘

A combined DFT and MD study was performed on a series of PbS@TiO2 nanocomposites. A TiO2 amorphous phase was identified from the quenching performed with MD. The calculated band gap of PbS@TiO2 appears in the range of visible light. The PbS QD is adsorbed on the TiO2 substrate with an electrostatic-type attraction.