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首页> 外文期刊>Applied Surface Science >Electric field and strain effects on the electronic and optical properties of g- C_3N_4/WSe_2 van der Waals heterostructure
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Electric field and strain effects on the electronic and optical properties of g- C_3N_4/WSe_2 van der Waals heterostructure

机译：电场和应变对g- C_3N_4 / WSe_2范德华异质结构的电子和光学性质的影响

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摘要

Efficient carrier separation and regulable visible light absorption are important characteristics for eligible nanoscale photoelectric devices. In this work, tunable electronic structure and optical properties of novel g-C3N4/WSe2 van der Waals heterostructure under various electric fields and biaxial strains are systematically investigated by first principle calculations. The results show that the g-C3N4/WSe2 heterostructure is a direct band gap semiconductor (1.395 eV) with intrinsic type-I band alignment and exhibits good UV and visible light absorption compared to the isolated g-C(3)N(4 )and WSe2 monolayers. Applied external electric-field can effectively adjust the interlayer coupling and charge transfer, which can further alter the band structure and achieve the transition of type I to type II band alignment for the g-C3N4/WSe2 heterostructure. The biaxial strain causes charge redistribution in the interfacial regions and triggers an indirect-direct band gap transition in the g-C3N4/WSe2 heterostructure, which is strongly associated with the modification of band structure contributed by W d(z2) and d(xy) orbitals near the Fermi level. Besides, the systematical red shift and blue shift of absorption peaks is also observed under the tensile and compressive strains, respectively. The tunable electronic structure and optical properties make g-C3N4/WSe2 vdW heterostructure potential candidates for application in the photoelectronic device.
机译：有效的载流子分离和可调节的可见光吸收是合格的纳米级光电器件的重要特性。在这项工作中，通过第一原理计算系统地研究了在各种电场和双轴应变下新型g-C3N4 / WSe2范德华异质结构的可调电子结构和光学性质。结果表明，g-C3N4 / WSe2异质结构是一种直接带隙半导体（1.395 eV），具有固有的I型能带对准，与孤立的gC（3）N（4）和WSe2相比，具有良好的紫外线和可见光吸收能力单层。施加的外部电场可以有效地调节层间耦合和电荷转移，从而可以进一步改变能带结构，并实现g-C3N4 / WSe2异质结构从I型向II型能带排列的过渡。双轴应变导致界面区域中的电荷重新分布，并触发g-C3N4 / WSe2异质结构的间接带隙跃迁，这与W d（z2）和d（xy）贡献的能带结构的改变密切相关。费米能级附近的轨道。此外，在拉伸和压缩应变下，还分别观察到吸收峰的系统性红移和蓝移。可调节的电子结构和光学特性使g-C3N4 / WSe2 vdW异质结构成为了在光电器件中应用的潜在选择。

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