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Theoretical studies of heteroatom-doping in TiO2 to enhance the electron injection in dye-sensitized solar cells

机译：TiO2杂原子掺杂的理论研究，增强染料敏化太阳能电池的电子注入

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摘要

Density functional calculations have been explored to analyze the structural, electronic and charge transfer properties of a doped TiO2 substrate and catechol-TiO2 interfaces for dye-sensitized solar cells. The results demonstrate that the dopant W6+ moves the CB (conduction band) edge downward and introduces 5d-unoccupied orbitals located in the CB bottom of the TiO2. On the other hand, the dopant Zn2+ shifts the CB edge upward with an insertion of 3d-occupied orbitals into the VB (valence band). In catechol-TiO2 systems, W6+ enlarges the energy difference between the LUMO of catechol and LUMO of TiO2, which enlarges the driving force for electron injection in turn and results in an increased short circuit current (J(sc)). Our modeling injection dynamics and quantitative Bader analysis of the interfacial charge transfer have revealed that the catechol-TiO2 doped with W6+ provides faster and more electron injection for dye sensitized solar cells (DSSCs). While the Zn2+ doped system exhibits lower electron efficiency due to the minimized energy difference between the catechol LUMO and TiO2 CB.
机译：密度泛函计算已探索分析的结构，电子和电荷转移性质的掺杂的TiO 2基底和用于染料敏化太阳能电池儿茶酚二氧化钛接口。结果表明，该掺杂剂W6 +移动CB（导带）边缘向下和介绍5D-未占用位于TiO 2的CB底部轨道。在另一方面，掺杂剂Zn2 +的与3D-占据轨道的插入VB（价带）向上移动的CB边缘。在儿茶酚二氧化钛系统，W6 +放大儿茶酚和TiO 2的LUMO的LUMO，这扩大了反过来，并导致电子注入的驱动力增加的短路电流（j（SC））之间的能量差。我们的建模注射动力学和界面电荷转移的定量分析贝德已经表明，儿茶酚二氧化钛掺杂W6 +提供更快和更电子注入染料敏化太阳能电池（DSSC）。虽然Zn2 +的掺杂系统表现出较低的电子效率由于儿茶酚LUMO和TiO 2之间CB的最小化的能量差。

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  • 来源
    《RSC Advances》 |2015年第97期|共6页
  • 作者

    Hao Li; Bai Fu-Quan; Kong Chui-Peng; Bibi Shamsa; Zhang Hong-Xing;

  • 作者单位

    Jilin Univ Inst Theoret Chem Int Joint Res Lab Nanomicro Architecture Chem Changchun 130023 Peoples R China;

    Jilin Univ Inst Theoret Chem Int Joint Res Lab Nanomicro Architecture Chem Changchun 130023 Peoples R China;

    Jilin Univ Inst Theoret Chem Int Joint Res Lab Nanomicro Architecture Chem Changchun 130023 Peoples R China;

    Jilin Univ Inst Theoret Chem Int Joint Res Lab Nanomicro Architecture Chem Changchun 130023 Peoples R China;

    Jilin Univ Inst Theoret Chem Int Joint Res Lab Nanomicro Architecture Chem Changchun 130023 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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