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

作　　者：潘乘风 时安琪 孙大中 李沙沙 王冰[3] 牛相宏 PAN Chengfeng;SHI Anqi;SUN Dazhong;LI Shasha;WANG Bing;NIU Xianghong(School of Science,Nanjing University of Posts and Telecommunications,Nanjing 210023,China;School of Materials Science and Engineering,Nanjing University of Posts and Telecommunications,Nanjing 210023,China;School of Physics and Electronics,Henan University,Kaifeng 475004,China)

机构地区：[1]南京邮电大学理学院,南京210023 [2]南京邮电大学材料科学与工程学院,南京210023 [3]河南大学物理与电子学院,开封475004

出　　处：《人工晶体学报》2023年第11期2007-2013,共7页Journal of Synthetic Crystals

基　　金：国家自然科学基金(12104130,12047517,12104234);江苏省自然科学基金(BK20210578);江苏高等学校自然科学基础(20KJB140004);南京邮电大学自然科学基金(NY221102,NY220096);江苏省研究生研究与实践创新计划(KYCX22_0901,KYCX22_0991)。

摘　　要：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.

关 键 词：密度泛函理论 MoS_(2) 电子结构 范德瓦耳斯异质结 肖特基势垒 光吸收 

分 类 号：O471.5[理学—半导体物理]