Tailoring the band gap of GaN codoped by VO for enhanced solar energy conversion from first-principles calculations

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• 作者：Meng Guo ; Ying Dai ; ^{daiy60@sina.com} ; BaiBiao Huang
• 关键词：GaN ; V ; O ; Codoping ; Band gap narrowing ; GGA  ; +  ; U
• 刊名：Computational Materials Science
• 出版年：2012
• 出版时间：March 2012
• 年：2012
• 卷：54
• 期：Complete
• 页码：101-104
• 全文大小：396 K

文摘

The electronic structure of a novel photocatalyst material designed in silico via co-doping of GaN by vanadium and oxygen has been investigated using the DFT + U method. The results show that this codoping approach leads to reduction of the band gap, along with significantly enhanced carrier mobility and photocatalytic activity in visible-light region, which is beneficial towards applications in solar energy conversion as well solar-assisted photocatalysis. Formation energies indicate that co-doping with anions is energetically favorable for cation mono-doping. Codoping by vanadium and oxygen in GaN shifts the Fermi level into the conduction band, resulting in increased carrier mobility and density.