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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Effect of organic cation states on electronic properties of mixed organic-inorganic halide perovskite clusters
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Effect of organic cation states on electronic properties of mixed organic-inorganic halide perovskite clusters

机译：有机阳离子状态对混合有机无机卤化物钙钛矿簇的电子性质的影响

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摘要

We study the effect of organic cation-centered states in mixed organic-inorganic halide perovskites on the bandstructure and optical properties. Clusters of methylammonium lead iodide (MAPbI(3)) and bromide (MAPbBr(3)) and of MAPbI(3) (MAPbBr(3)) in which an organic cation was substituted with formamidinium (FA) and guanidinium (GA) are studied with density functional theory and time-dependent density functional theory. This model permitted comparing bandstructure and optical properties with different organic cations computed with GGA and hybrid functionals. We find that while with MA and GA, cation-centered states are deep in the conduction band, with FA, organic cation-centered states are introduced within as little as 0.5 eV of the conduction band maximum, which are expected to influence electronic and optical properties of perovskites in solar cells and other optoelectronic devices. There is qualitative agreement between a GGA and a hybrid functional; however, the use of a hybrid functional leads to a slightly higher offset of the cation-centered states from the conduction band edge, a different order of electronic states, and much better localization of cation-centered states. Analysis of optical absorption spectra suggests that occupation by photoexcitation of FA-centered states and formation of transient formamidinium species is possible in both I and Br-based perovskites.
机译：我们研究了有机阳离子中心状态在混合有机 - 无机卤化物钙酸盐对带结构和光学性质中的影响。研究了甲基溴鎓铅（Mapbi（3））和溴化物（MAPBBR（3））和MAPBI（3）），其中有机阳离子被甲脒（FA）和胍（GA）取代的MAPBBI（3））具有密度泛函理论和时间依赖性密度泛函理论。该模型允许使用使用GGA和混合功能计算的不同有机阳离子进行比较乐谱和光学性质。我们发现，在与MA和GA的情况下，阳离子中心的状态深入导电带，通过FA，有机阳离子中心的状态被引入到导电带最大值的0.5eV中，预计将影响电子和光学太阳能电池和其他光电器件佩洛夫斯的性质。 GGA和混合功能之间存在定性协议;然而，使用混合函数导致阳离子中心状态略微高偏移，从导通带边缘，电子状态的不同顺序，以及阳离子中心状态的更好定位。光学吸收光谱的分析表明，在I和BR的钙钛矿中，可以通过FA中心状态的光泌发和瞬时甲状腺素物种的形成。

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    Manzhos Sergei; Pal Amrita; Chen Yingqian; Giorgi Giacomo;

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    Natl Univ Singapore Dept Mech Engn Block EA 07-08 9 Engn Dr 1 Singapore 117576 Singapore;

    Natl Univ Singapore Dept Mech Engn Block EA 07-08 9 Engn Dr 1 Singapore 117576 Singapore;

    Natl Univ Singapore Dept Mech Engn Block EA 07-08 9 Engn Dr 1 Singapore 117576 Singapore;

    Univ Perugia Dept Civil &

    Environm Engn Via G Duranti 93 I-06125 Perugia Italy;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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