First-principles studies of doped InTaO4 for photocatalytic applications
First-principles studies of doped InTaO4 for photocatalytic applications
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掺杂 InTaO4 光催化应用的第一性原理研究
DOI：
10.1016/j.crci.2005.05.014
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发表时间：
2006
影响因子：
1.6
通讯作者：
S. Moon
中科院分区：
文献类型：
--
作者：
Hyunju Chang;K. Kong;Yong;Youngmin Choi;Jin‐Ook Baeg;S. Moon
为了研究InTaO4的电子结构与可见光吸收的关系，用第一性原理方法计算了InTaO4的电子结构。我们计算了InTaO_4的各种态，如纯态、氧缺位态、掺镍态和掺A态(A=C、N和S)的态密度。我们发现，氧空位可以诱导带隙，而镍掺杂可以通过在价带顶部和带隙顶部产生附加态来缩小带隙。对于A掺杂态，我们发现N掺杂和S掺杂可以使原始带隙变窄，从而在原始价带上方产生附加态，而C掺杂可以在原始带隙的中间产生带隙。引用本文：H.Chang等人，C.R.Chimie 9(2006)。
We have calculated electronic structure of InTaO4using first-principle method, in order to investigate the relationship between its electronic structures and visible light absorption. We have calculated densities of states (DOS) for various states of InTaO4, such as pristine, oxygen vacancy, Ni-doped, and A-doped (A=C, N, and S) states. We have found that oxygen vacancy can induce the gap states and Ni-doping can narrow the band gap by generating additional states on the top of the valence band as well as on the top of the gap states. For A-doped states, it was found that N-doping and S-doping could narrow the pristine band gap inducing the additional states above the pristine valence band, while C-doping can generate the gap states in the middle of the pristine band gap. To cite this article: H. Chang et al., C. R. Chimie 9 (2006).
影响因子：
4
作者：
S. Matsushima;K. Obata;Hiroyuki Nakamura;M. Arai;Kenkichiro Kobayashi
通讯作者：
S. Matsushima;K. Obata;Hiroyuki Nakamura;M. Arai;Kenkichiro Kobayashi