2D SnO/MoO3 van der Waals heterojunction with tunable electronic behavior for multifunctional applications: DFT calculations

异质结 范德瓦尔斯力 材料科学 密度泛函理论 纳米技术 光电子学 化学物理 计算化学 化学 凝聚态物理 分子 物理 量子力学
作者
Yuli Ma,Junyu Lang
出处
期刊:Applied Surface Science [Elsevier BV]
卷期号:611: 155719-155719 被引量:6
标识
DOI:10.1016/j.apsusc.2022.155719
摘要

• 2D SnO/MoO 3 vdW heterojunction was constructed through first-principles calculations. • Two layers in 2D SnO/MoO 3 are not restricted by the horizontal displacement. • Z-scheme 2D SnO/MoO 3 showed remarkable photocatalytic CO 2 reduction ability. • The main products of CO 2 reduction on 2D SnO/MoO 3 are CH 4 and CH 3 OH. • Band alignment of 2D SnO/MoO 3 can be effectively adjusted by negative electric field. Metal oxide van der Waals (vdW) heterostructures have attracted extensive attention in fundamental research and new-device design. The remarkable advantage of their tunable energy band structure makes it particularly important to develop versatile metal-oxide heterojunctions and to explore their mechanisms. Herein, 2D SnO/MoO 3 vdW heterojunction is successfully constructed by first-principles calculations. Interestingly, the two layers are not limited by horizontal displacements when forming the heterojunction. The electronic structure of the SnO/MoO 3 vdW heterojunction has been systematically investigated, and the underlying physical mechanism responsible for its band alignment has been further revealed. A Z-scheme charge transfer mechanism has been demonstrated in SnO/MoO 3 with remarkable photocatalytic CO 2 reduction capability. Most importantly, the band alignment can be efficiently tuned by varying the external electric field, indicating its multifunctional potential. Furthermore, the CO 2 reduction reaction pathway and product selectivity occurring at the surface of 2D SnO/MoO 3 vdW heterojunction can be optimized by adjusting the applied electric field. These findings will provide strong theoretical support for the design of novel multifunctional devices using SnO/MoO 3 vdW heterojunctions.
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