The Electronic Properties and Friction Characteristics of GeSe/SnS Heterostructures Based on the DFT Theoretical Calculations

IF 2.9 3区工程技术 Q2 ENGINEERING, CHEMICAL

Tribology Letters Pub Date : 2024-09-05 DOI:10.1007/s11249-024-01913-w

Xing’an Cao, Peipei Xu, Xiushuo Zhang, Haixiang Huan, Linzhen Zhou, Chunwei Zhang

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Abstract

Constructing van der Waals (vdW) heterostructures offers a feasible approach for enhancing the electronic properties and obtaining superlubricity of various electromechanical devices. Here, the electronic and frictional properties of GeSe/SnS heterostructures were investigated through first-principle calculations based on density function theory. The GeSe/SnS bilayer with AC stacking configuration revealed a direct band structure with a gap value of about 0.95 eV and a standard typical type-II band alignment. Within the GeSe/SnS vdW heterostructure, AC stacking setup demonstrates a more uniform potential energy surface (PES) than AB stacking arrangement, verified by a lower friction barrier. The peak PES value of the GeSe/SnS heterostructure in AC stacking is merely 0.0016 eV. The weak vdW interaction between the adjacent layers in vdW heterostructure and smooth PES are responsible for reducing potential energy fluctuations and friction. The investigation on the friction characteristics of GeSe/SnS vdW heterostructure with AC stacking configuration provides valuable insights for understanding the atomic-scale friction behavior in two-dimensional (2D) materials.

Graphical abstract

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基于 DFT 理论计算的 GeSe/SnS 异质结构的电子特性和摩擦特性

构建范德华（vdW）异质结构为增强电子特性和获得各种机电设备的超润滑性提供了一种可行的方法。本文基于密度函数理论，通过第一原理计算研究了 GeSe/SnS 异质结构的电子和摩擦特性。具有交流堆叠配置的 GeSe/SnS 双层结构显示出直接带状结构，其间隙值约为 0.95 eV，并具有标准的典型 II 型带排列。在 GeSe/SnS vdW 异质结构中，交流堆叠结构比 AB 堆叠结构的势能面（PES）更均匀，摩擦势垒也更低。在交流堆叠中，GeSe/SnS 异质结构的势能面峰值仅为 0.0016 eV。vdW 异质结构中相邻层之间微弱的 vdW 相互作用和平滑的 PES 是减少势能波动和摩擦的原因。对具有交流堆叠结构的 GeSe/SnS vdW 异质结构摩擦特性的研究为理解二维（2D）材料中原子尺度的摩擦行为提供了宝贵的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Tribology Letters 工程技术-工程：化工

CiteScore

5.30

自引率

9.40%

发文量

116

审稿时长

2.5 months

期刊介绍： Tribology Letters is devoted to the development of the science of tribology and its applications, particularly focusing on publishing high-quality papers at the forefront of tribological science and that address the fundamentals of friction, lubrication, wear, or adhesion. The journal facilitates communication and exchange of seminal ideas among thousands of practitioners who are engaged worldwide in the pursuit of tribology-based science and technology.