第一原理計算による水分解用光カソード材料La5Ti2CuS5O7の解析 [Published online J. Comput. Chem. Jpn., 15, 81-82, by J-STAGE]

[Published online Journal of Computer Chemistry, Japan Vol.15, 81-82, by J-STAGE]
<Title:> 第一原理計算による水分解用光カソード材料La₅Ti₂CuS₅O₇の 解析
<Author(s):> 阪田　薫穂, 久富　隆史, 後藤　陽介, Magyari-K pe　Blanka, De k　Peter, 山田　太郎, 堂免　一成
<Corresponding author E-Mill:> k_sakata(at)arpchem.t.u-tokyo.ac.jp
<Abstract:> La₅Ti₂Cu_1-xAg_xS₅O₇, the solid solution of La₅Ti₂CuS₅O₇ and La₅Ti₂AgS₅O₇, is a candidate of photocatalysts for sunlight-driven water splitting. It is known that La₅Ti₂Cu_0.9Ag_0.1S₅O₇ has a narrower band gap than La₅Ti₂CuS₅O₇ and La₅Ti₂AgS₅O₇. In this study, density functional theory (DFT) calculation was performed to analyze the band structure and effective mass of La₅Ti₂Cu_1-xAg_xS₅O₇ solid solutions. The band gap of La₅Ti₂Cu_0.75Ag_0.25S₅O₇ was calculated to be narrower than those of La₅Ti₂CuS₅O₇ and La₅Ti₂AgS₅O₇, which was qualitatively consistent with the experimental observation. The effective mass for electron was also estimated from the band structure to be smaller in the b-axis direction than in the other directions.
<Keywords:> DFT calculation, Band structure, Effective mass, Solid solution, Photocatalyst
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0041/_article/-char/ja/