双层MoS_(2)/VS_(2)范德瓦耳斯异质结中界面特性的改善与光学性能的提升

Improvement of Interface Properties and Optical Properties in Bilayer MoS_(2)/VS_(2)Van der Waals Heterojunctions

利用基于密度泛函理论的第一性原理计算研究了不同层数MoS_(2)和VS_(2)堆垛形成的范德瓦耳斯异质结的电子结构和光学性能。通过从头算分子动力学验证了两种异质结在室温下的稳定性。此外,两种异质结均显示p型肖特基接触,但相较于单层MoS_(2)构成的异质结,在双层MoS_(2)和VS_(2)堆垛形成的异质结中,势垒高度从0.36 eV显著降低到0.08 eV,有效地形成了低接触电阻,有助于降低载流子输运损失的能量。光吸收光谱的计算表明,双层MoS_(2)构成的异质结具有更高的吸收峰值。研究成果对基于MoS_(2)的异质结设计以及在高性能光电器件方面的应用提供了理论依据。

The electronic structure and optical properties of van der Waals heterostructures with different layers of MoS_(2)and VS_(2)stacks were studied by first-principles calculations based on density functional theory.The stability of two heterojunctions at room temperature was verified through ab initio molecular dynamics.In addition,both heterojunctions exhibit p-type Schottky contact.But compared to the heterojunction composed of monolayer MoS_(2),the barrier height in the heterojunction formed by the stacking of bilayer MoS_(2)and VS_(2)significantly decreases from 0.36 eV to 0.08 eV,effectively forming a low contact resistance and reducing the energy loss of carrier transport.The calculation of the light absorption spectrum indicates that the heterojunction composed of bilayer MoS_(2)has higher absorption peaks.The research results provide a theoretical basis for the design of heterojunctions based on MoS_(2)and their applications in high-performance optoelectronic devices.