First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface
First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface
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SnO2/CsPbI2Br界面电子性质的第一性原理研究
DOI：
10.1007/s11664-021-08743-9
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发表时间：
2021-02
影响因子：
2.1
通讯作者：
Li Wensheng
中科院分区：
文献类型：
--
作者：
Hu Wei;An Junpeng;Si Fengjuan;Xue Hongtao;Tang Fuling;Li Wensheng
对CsPbI 2Br基太阳能电池的研究主要集中在器件结构制备、掺杂改性、界面控制等方面，而对CsPbI 2Br基钙钛矿太阳能电池的基础理论研究较少。有必要找到一种合适的方法来准确描述CsPbI 2Br基钙钛矿太阳能电池的微观特性。因此，本文从全无机钙钛矿结构CsPbI 2Br的界面调控出发，采用基于密度泛函理论（DFT）的第一性原理计算方法，在原子和电子水平上详细研究了光吸收层（CsPbI 2Br）/电子传输层（SnO 2）异质界面的局域晶格和电子性质.结果表明，CsPbI 2Br（100）/SnO 2（110）异质界面的晶格失配度为6.4%，界面结合能为−0.79 J/m2，表明界面取向和成键模式能够稳定存在。态密度（DOS）计算表明，CsPbI 2Br（100）/SnO 2（110）界面在费米能级附近存在由I5 p和O2电子引起的界面态，这是导致CsPbI 2Br（100）/SnO 2（110）太阳电池转换效率低的原因之一.
More research work has focused on device structure preparation, doping modification, and interface control of CsPbI2Br-based solar cells, whereas less basic theoretical research has been carried out on CsPbI2Br-based perovskite solar cells. It is necessary to find a suitable method to accurately describe the microscopic properties of CsPbI2Br-based perovskite solar cells. Therefore, this paper starts from the interface regulation of all-inorganic perovskite CsPbI2Br to study in detail the local lattice and electronic properties of the light-absorbing layer (CsPbI2Br)/electron transporting layer (SnO2) heterogeneous interface at the atomic and electronic levels by using first-principles calculations based on density functional theory (DFT). The results show that the lattice mismatch at the CsPbI2Br (100)/SnO2(110) heterogeneous interface is 6.4% while the interface binding energy is −0.79 J/m2, indicating that the interface orientation and bonding modes can exist stably. Density of states (DOS) calculations reveal that the CsPbI2Br (100)/SnO2(110) interface presents some interface states caused by I 5pand O 2porbitals near to the Fermi level, which is one of the reasons for the low conversion efficiency of such solar cells.
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影响因子：
3.7
作者：
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通讯作者：
Furthmuller, J
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影响因子：
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