Computational screening and experimental fabrication of MoSe2/3d–TMOS heterojunction for room-temperature gas sensor

Xiangzhao Zhang, Yanfei Hou,Jing Wang,Tanghao Liu,Ziwei Xu,Shahid Hussain,Guanjun Qiao,Guiwu Liu

Applied Surface Science（2024）

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摘要

•Theoretically screening MoSe2/Co3O4 system based on the interfacial binding and band edge.•The as-fabricated MoSe2/Co3O4 heterostructure exhibits good sensitivity to NO2 at RT.•Enhanced charge-separation efficiency contributes to the excellent gas sensitivity.•Combining simulations and experiments promises candidate selection for gas sensors.

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关键词

Work of adhesion,Band alignment,MoSe2,Co3O4,Adsorption performance

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