Role of effective carrier mass in the photocatalytic efficiency of La-doped NaTaO₃

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• 作者：Xiang Liu ^{Xl64@drexel.edu" class="auth_mail" title="E-mail the corresponding author} ; Karl Sohlberg ; ^{Kws24@drexel.edu" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Perovskite ; NaTaO3 ; La doping ; Effective mass ; DFT
• 刊名：Computational Materials Science
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：123
• 期：Complete
• 页码：1-7
• 全文大小：2468 K

文摘

In this work, a close relationship between the electronic structure of La-doped NaTaO₃ and its photocatalytic activity is demonstrated. La doping of NaTaO₃ increases the band gap and, for orthorhombic NaTaO₃, changes it into an indirect band gap material. Furthermore, the present calculations reveal a dependence of the effective carrier mass in La-doped NaTaO₃ on the La doping concentration. The carrier mass reaches its minimum value ca 4 mol% doping concentration, increasing at higher and lower concentrations. Since both the presence of an indirect band gap and a low effective carrier mass are beneficial to catalytic efficiency, such dependence explains a previously reported dependence of the photocatalytic efficiency of La-doped NaTaO₃ on the La doping concentration.