Light Absorption Properties and Electronic Band Structures of Lead-Vanadium Oxyhalide Apatites Pb5 (VO4 )3 X (X=F, Cl, Br, I).,Chemistry - An Asian Journal

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Light Absorption Properties and Electronic Band Structures of Lead-Vanadium Oxyhalide Apatites Pb5 (VO4 )3 X (X=F, Cl, Br, I).
Chemistry - An Asian Journal ( IF 3.5 ) Pub Date : 2020-01-07 , DOI: 10.1002/asia.201901692
Masashi Nakamura _{1,

2} , Kenji Oqmhula ₃ , Keishu Utimula ₃ , Miharu Eguchi ₄ , Kengo Oka ₅ , Kenta Hongo _{6,

7,

8,

9} , Ryo Maezono _{9,

10} , Kazuhiko Maeda ₁

Affiliation

Department of Chemistry, School of Science, Tokyo Institute of Technology, 2-12-1-NE-2 Ookayama, Meguro-ku, Tokyo, 152-8550, Japan.
Takuma Works, Konoshima Chemical Co., Ltd., 80 Koda, Takuma, Mitoyo, Kagawa, 769-1103, Japan.
School of Materials Science, JAIST, Asahidai 1-1, Nomi, Ishikawa, 923-1292, Japan.
Research Center for Functional Materials, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki, 305-0044, Japan.
Department of Applied Chemistry, Faculty of Science and Engineering, Kindai University, 3-4-1, Kowakae, Higashi Osaka, Osaka, 577-8502, Japan.
Research Center for Advanced Computing Infrastructure, JAIST, Asahidai 1-1, Nomi, Ishikawa, 923-1292, Japan.
Center for Materials Research by Information Integration, Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba, 305-0047, Japan.
Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi-shi, Saitama, 322-0012, Japan.
Computational Engineering Applications Unit, RIKEN, 2-1 Hirosawa, Wako, Saitama, 351-0198, Japan.
School of Information Science, JAIST, Asahidai 1-1, Nomi, Ishikawa, 923-1292, Japan.

The Pb-V oxyhalide apatite compounds Pb5 (VO4 )3 X (X=F, Cl, Br, I) were successfully synthesized using a facile solution method and studied with respect to their structural/optical characteristics and electronic band structures. UV-visible diffuse reflectance spectroscopy, electrochemical analysis and first-principles calculations showed that the synthesized apatites behaved as n-type semiconductors, with absorption bands in the UV-visible region that could be assigned to electron transitions from the valence band to a conduction band formed by hybridized V 3d and Pb 6p orbitals. Among the apatites examined, Pb5 (VO4 )3 I had the smallest band gap of 2.7 eV, due to an obvious contribution of I 5p orbitals to the valence band maximum. Based on its visible light absorption capability, Pb5 (VO4 )3 I generated a continuous anodic photocurrent under visible light (λ>420 nm) in a solution of 0.1 m NaI in acetonitrile.

中文翻译：

铅钒氧卤磷灰石Pb5（VO4）3 X（X = F，Cl，Br，I）的光吸收性能和电子能带结构。

使用简便溶液法成功合成了Pb-V氧卤磷灰石化合物Pb5（VO4）3 X（X = F，Cl，Br，I），并对其结构/光学特性和电子能带结构进行了研究。紫外可见漫反射光谱，电化学分析和第一性原理计算表明，合成的磷灰石表现为n型半导体，在紫外可见区域具有吸收带，该吸收带可被分配为从价带到导带的电子跃迁由杂化的V 3d和Pb 6p轨道形成。在所检查的磷灰石中，Pb5（VO4）3 I的最小带隙为2.7 eV，这是由于I 5p轨道对价带最大值的明显贡献。基于其可见光吸收能力，

更新日期：2020-01-23

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