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Quasiparticle theoretical characterization of electronic and optical properties of the photocatalytic material Ti_(3-δ)O_4N

机译：光催化材料Ti_（3-δ）O_4N的电子和光学性质的准粒子理论表征

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摘要

Self-energy correction density functional theory local density approximation-1/2 (LDA-1/2) method was successfully applied to predict the electronic structure and optical properties of the N-doped, Ti-vacant Ti_(3-δ)O_4N oxynitride [G. Hyett et al., J. Am. Chem. Soc. 129, 15541-15548 (2007)], which was shown experimentally to be more photocatalytic than titania. The procedure takes into consideration of the two possible types of Ti vacancies (with different numbers of nitrogen and oxygen neighbors) and their formation energies, according to the experimental data on fractional occupancies, with potential effects on the electronic structure and photocatalyst mechanisms analyzed. Different defective model structures were calculated for optimal final configuration, whose optical calculations revealed massive damping in infrared spectrum, while transparency in green region. The band gap determined by our methodology is 2.5 eV, in close agreement to the experimental value of 2.6(1) eV. Results presented in this work represent the first report of an electronic structure modeling of Ti_(3-δ)O_4N, which is a starting point to help provide an understanding of its photocatalytic activity.
机译：自能量校正密度泛函理论局部密度近似-1/2（LDA-1 / 2）方法成功地用于预测N掺杂，Ti空位Ti_（3-δ）O_4N氮氧化物的电子结构和光学性质[G。 Hyett等，美国医学会杂志。化学Soc。 129，15541-15548（2007）]，实验证明该催化剂比二氧化钛更具光催化作用。根据分数占有率的实验数据，该程序考虑了两种可能的钛空位（具有不同数量的氮和氧邻域）及其形成能，并对所分析的电子结构和光催化机理具有潜在影响。计算出不同的缺陷模型结构以获得最佳的最终配置，其光学计算显示出红外光谱中的大量阻尼，而绿色区域中的透明性。通过我们的方法确定的带隙为2.5 eV，与2.6（1）eV的实验值非常一致。这项工作中提出的结果代表了Ti_（3-δ）O_4N电子结构模型的首次报道，这是一个有助于理解其光催化活性的起点。

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  • 来源
    《Journal of Materials Research》 |2015年第19期|2934-2939|共6页
  • 作者

    Mauro Ribeiro Jr.;

  • 作者单位

    OORBIT Office of Operational Research for Business Intelligence & Technology, Principal Office, USA;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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