DFT Investigation of Structural Stability, Optical Properties, and PCE for All-Inorganic Csx(Pb/Sn)yXz Halide Perovskites

IF 4.3 2区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR
Bo Zhang*, Guanghui Lei, Shuyue You, Wei Zhao and Hongli Liu*, 
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Abstract

Employing all-inorganic perovskites as light harvesters has recently drawn increasing attention owing to the strong-bonded inorganic components in the crystal. To achieve the systematic and comprehensive understanding for the structures and properties of Csx(Pb/Sn)yXz (X = F, Cl, Br, I) perovskites, this work provides the comparison details about crystal structures, optical properties, electronic structures and power conversion efficiency (PCE) of 18 perovskites. The suitable band gaps are detected in CsSnCl3-Pmm (0.96 eV), γ-CsPbI3-Pnma (1.75 eV), and CsPbBr3-Pmm (1.78 eV), facilitating the conversion from absorbing photon energy to generating hole–electron pairs. γ-CsPbI3-Pnma and CsSnI3-P4/mbm show superior visible-absorption performance depending on their higher absorption coefficient (α); meanwhile, strong peaks can be observed in the real part (Re) of photoconductivity of CsPbBr3-Pbnm, γ-CsPbI3-Pnma, and CsSnI3-P4/mbm in the visible-light range, implying their better photoelectric conversion abilities. The perovskite/tungsten disulfide (WS2) heterojunctions are constructed to calculate the PCE. Although just the PCE result (14.43%) of CsSnI3-Pnma/WS2 is reluctantly competitive, the predictions of PCEs indicate that the PCE of PSCs (perovskite solar cells) can be improved by not only regulating the perovskite to upgrade its own performance but also designing the PSC structure reasonably including the selection of appropriate ETL/HTL (electron/hole transport layer), etc.

Abstract Image

Abstract Image

全无机 Csx(Pb/Sn)yXz 卤化物包晶石结构稳定性、光学特性和 PCE 的 DFT 研究。
由于晶体中存在强键合的无机成分,采用全无机包光体作为光收集器近来引起了越来越多的关注。为了系统、全面地了解 Csx(Pb/Sn)yXz(X = F、Cl、Br、I)包晶石的结构和性质,本研究比较了 18 种包晶石的晶体结构、光学性质、电子结构和功率转换效率(PCE)。在 CsSnCl3-Pm3̅m (0.96 eV)、γ-CsPbI3-Pnma (1.75 eV) 和 CsPbBr3-Pm3̅m (1.78 eV) 中检测到了合适的带隙,从而促进了从吸收光子能量到产生空穴电子对的转换。γ-CsPbI3-Pnma和CsSnI3-P4/mbm具有更高的吸收系数(α),因而具有更优越的可见光吸收性能;同时,在可见光范围内,CsPbBr3-Pbnm、γ-CsPbI3-Pnma和CsSnI3-P4/mbm的光电导实部(Re)都能观察到较强的峰值,这意味着它们具有更好的光电转换能力。为了计算 PCE,我们构建了紫外/二硫化钨(WS2)异质结。尽管 CsSnI3-Pnma/WS2 的 PCE 结果(14.43%)并不具有竞争力,但对 PCE 的预测表明,不仅可以通过调节包晶来提高自身性能,还可以通过合理设计 PSC 结构(包括选择适当的 ETL/HTL(电子/空穴传输层)等)来提高 PSC(包晶太阳能电池)的 PCE。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Inorganic Chemistry
Inorganic Chemistry 化学-无机化学与核化学
CiteScore
7.60
自引率
13.00%
发文量
1960
审稿时长
1.9 months
期刊介绍: Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.
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