<br>基于第一性原理理论和 Pearson 相关系数的二维垂直堆叠 MoS2-WS2 异质结构性能预测,Applied Surface Science

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基于第一性原理理论和 Pearson 相关系数的二维垂直堆叠 MoS2-WS2 异质结构性能预测
Applied Surface Science ( IF 6.3 ) Pub Date : 2022-04-26 , DOI: 10.1016/j.apsusc.2022.153498
Mingcong Tang ₁ , Dongzhi Zhang ₁ , Dongyue Wang ₁ , Jin Deng ₂ , Detong Kong ₃ , Hao Zhang ₁

Affiliation

由二维（2D）材料异质结制成的气体传感器具有优异的气体灵敏度，但其响应机制长期以来尚未得到系统的研究。本工作通过第一性原理计算研究了总态密度（TDOS）、部分态密度（PDOS）、带隙（BG）和微分电荷密度（DCD）的变化，揭示了 V-MoS2-WS2 吸附 NO2 的响应机制。传感器的理论响应值和恢复时间由玻尔兹曼输运理论描述。理论响应恢复时间和响应值采用 Pearson 相关系数分析，主要影响因素为 BG 和电子转移。通过坏电荷分析发现，气体传感器响应过程中的电子转移不仅是材料表面与气体之间的转移，而且内部金属原子提供电子通过非金属原子转移到气体分子上。这一发现有效地解释了传感器响应的瞬态和稳态过程，填补了二维材料异质结制备的气体传感器响应机制的空白，为二维材料异质结气体传感器的发展奠定了理论基础。

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Performance prediction of 2D vertically stacked MoS2-WS2 heterostructures base on first-principles theory and Pearson correlation coefficient

The gas sensor made of two-dimensional (2D) material heterojunction has superior gas sensitivity, but the response mechanism has not been systematically investigated for a long time. In this work, the changes in total density of states (TDOS), partial density of states (PDOS), band gap (BG), and differential charge density (DCD) are investigated by first-principles calculations, revealing the response mechanism of NO2 adsorption by V-MoS2-WS2. The theoretical response value and recovery time of the sensor are described by the Boltzmann transport theory. The theoretical response recovery time and response value are analyzed by Pearson correlation coefficient, and the main influencing factors are BG and electron transfer. Through bader charge analysis, it is found that the electron transfer in the response process of the gas sensor is not only the transfer between the material surface and gas but also that the internal metal atoms provide electrons to be transferred to the gas molecules through the non-metal atoms. This discovery effectively explains the transient and steady-state processes of sensor response, fills the gap in the response mechanism of gas sensors prepared by 2D material heterojunction, and lays the theoretical foundation for the development of 2D material heterojunction gas sensors.

更新日期：2022-04-26

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