异质结
肖特基势垒
材料科学
光电子学
密度泛函理论
肖特基二极管
钙钛矿(结构)
电子能带结构
载流子
化学
凝聚态物理
结晶学
计算化学
二极管
物理
作者
Yu‐Qing Zhao,Zhao‐Sheng Liu,Guozheng Nie,Zhonghua Zhu,Yi-Feng Chai,Junnian Wang,Meng‐Qiu Cai,Shaolong Jiang
摘要
Low-dimensional transitional metal sulfide and halide perovskite heterostructures have attracted considerable attention due to their wide applicability in optoelectronics. We present detailed research that combines two-dimensional MoS2 and Cs2PbI4 into heterostructures and investigate the electronic structure, charge carrier transfer, and optical properties of two kinds of heterostructures (1T-MoS2/Cs2PbI4 and 2H-MoS2/Cs2PbI4) based on density functional theory. It is predicted that both interfacial contacts for 1T-MoS2/Cs2PbI4 exhibit p-type Schottky contacts and the Schottky barrier heights of interfacial contacts can be largely tuned based on interfacial engineering. The 2H-MoS2/Cs2PbI4 heterostructure demonstrates type II band alignment, which can effectively enhance photogenerated carrier separation and optical absorption coefficients. The tunable Schottky barrier heights in 1T-MoS2/Cs2PbI4 and the type II band alignment in the 2H-MoS2/Cs2PbI4 heterostructure would provide the potential application in future designs of field effect transistor and photovoltaic applications.
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