材料科学
类型(生物学)
物理
联轴节(管道)
带隙
范德瓦尔斯力
电子结构
结晶学
能量(信号处理)
凝聚态物理
量子力学
分子
化学
生态学
冶金
生物
作者
Cuong Q. Nguyen,Yee Sin Ang,Son-Tung Nguyen,Nguyen Van Hoang,Nguyen Manh Hung,Chương V. Nguyen
出处
期刊:Physical review
日期:2022-01-12
卷期号:105 (4)
被引量:51
标识
DOI:10.1103/physrevb.105.045303
摘要
In this work, we perform a first-principle study to investigate the atomic and electronic structures of the ${\mathrm{C}}_{3}{\mathrm{N}}_{4}/{\mathrm{MoSi}}_{2}{\mathrm{N}}_{4}$ van der Waals heterostructure (vdWH) as well as its tunable electronic structure via interlayer coupling and an external perpendicular electric field. The ${\mathrm{C}}_{3}{\mathrm{N}}_{4}/{\mathrm{MoSi}}_{2}{\mathrm{N}}_{4}$ vdWH is structurally and thermodynamically stable at room temperature. Our results demonstrate that the ${\mathrm{C}}_{3}{\mathrm{N}}_{4}/{\mathrm{MoSi}}_{2}{\mathrm{N}}_{4}$ vdWH exhibits a semiconducting characteristic with a direct band gap of 1.86/2.66 eV as given by the PBE/HSE06 calculation. This value of band gap conveniently lies in the visible light energy range, thus unraveling the strong optical absorption of ${\mathrm{C}}_{3}{\mathrm{N}}_{4}/{\mathrm{MoSi}}_{2}{\mathrm{N}}_{4}$ vdWH in the technologically important visible light regime. The band edges of the ${\mathrm{C}}_{3}{\mathrm{N}}_{4}/{\mathrm{MoSi}}_{2}{\mathrm{N}}_{4}$ vdWH separately from the ${\mathrm{C}}_{3}{\mathrm{N}}_{4}$ and ${\mathrm{MoSi}}_{2}{\mathrm{N}}_{4}$ layers, thus resulting in a type-II band alignment, which is highly desirable for achieving efficient electron-hole separation. Remarkably, the electronic structure and the band alignment types can be flexibly tuned between type-I and type-II by applying an external electric field, by changing the interlayer distance and by applying the in-plane strain. Our findings reveal the potential of ${\mathrm{C}}_{3}{\mathrm{N}}_{4}/{\mathrm{MoSi}}_{2}{\mathrm{N}}_{4}$ vdWH as a tunable hybrid material with strong potential in optoelectronic applications.
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