Density Functional Theory Study of Two-Dimensional Post-Transition Metal Chalcogenides and Halides for Interfacial Charge Transport in Perovskite Solar Cells
Density Functional Theory Study of Two-Dimensional Post-Transition Metal Chalcogenides and Halides for Interfacial Charge Transport in Perovskite Solar Cells
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DOI：
10.1021/acsanm.2c02812
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发表时间：
2022-09
影响因子：
5.9
通讯作者：
S. Matta;Cheng Tang;A. O’Mullane;A. Du;S. Russo
中科院分区：
文献类型：
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作者：
S. Matta;Cheng Tang;A. O’Mullane;A. Du;S. Russo
本文以二维材料为界面材料，对钙钛矿型太阳能电池中的电荷输运进行了计算研究。用密度泛函理论(DFT)研究了过渡后金属硫化物(InS、InSe、PbI2)和锡铅氧化物(SnO、PbO)的层状结构。使用混合交换相关能评估了电子性质随这些材料2D层数的增加而变化的情况。然后将它们的带边位置与MAPbI3钙钛矿(作为PSC材料的原型)的带边位置进行了比较，并评估了其用作电荷传输材料的可能性。进一步分析了单层/钙钛矿界面(PbO/MAPbI3和InSe/MAPbI3)的电荷密度分布、平面电势变化和Bader电荷分析。单层氧化铅(PbO)和双层氧化锡(SnO)有利于空穴的传输，而InS和InSe的六方相适合于PSCs中的电子传输。
This computational study focuses on charge transport using two-dimensional (2D) materials as interfacial materials in perovskite solar cells (PSCs). Layered structures of post-transition metal chalcogenides (InS, InSe, PbI2) and Tin and Lead monoxides (SnO and PbO) are studied using density functional theory (DFT). An assessment using hybrid exchange–correlation energies was conducted for variation in the electronic properties with an increase in the number of 2D layers of these materials. Their band edge positions are then compared with that of MAPbI3perovskite (as an archetypal PSC material) and assessed for use as charge-transport material. Further analysis of charge density distribution, planar potential variation, and Bader charge analysis was conducted for the monolayer/perovskite interfaces (PbO/MAPbI3and InSe/MAPbI3). Monolayered lead monoxide (PbO) and double-layered tin monoxide (SnO) were useful for transporting holes, while hexagonal phases of InS and InSe are suitable for electron transport in PSCs.