Scholarlink

<p>Heterostructures composed of transition metal dichalcogenides (TMD) monolayers hold great promise in structural superlubricity. Recently, NbS<sub>2</sub> has been synthesized and its potential as the solid lubricant has been demonstrated. In this study, high-throughput first-principles calculations were conducted to investigate the friction behavior of four NbS<sub>2</sub> based heterostructures: NbS<sub>2</sub>/TiS<sub>2</sub>, NbS<sub>2</sub>/MoS<sub>2</sub>, NbS<sub>2</sub>/NbSe<sub>2</sub>, and NbS<sub>2</sub>/MoSe<sub>2</sub> heterostructures, aiming to discover novel superlubricants. Among these, the sliding energy barrier and lateral shear strength of NbS<sub>2</sub>/TiS<sub>2</sub> and NbS<sub>2</sub>/MoS<sub>2</sub> heterostructures are the highest and lowest, respectively. The low bonding strength, differential charge density, and large in-plane stiffness of NbS<sub>2</sub>/MoS<sub>2</sub> heterostructures result in lower frictional forces and friction coefficients under various normal loads. Furthermore, under the load of 1nN, the friction coefficient (0.0011) at the interface of NbS<sub>2</sub>/MoS<sub>2</sub> heterostructure approaches the superlubricity threshold of 0.001, highlighting its superlubricity. Additionally, it has been proven that the Moiré superlattice formed by interlayer distortion can effectively reduce interlayer friction, and the sliding energy barrier of the rotating NbS<sub>2</sub>/TiS<sub>2</sub> and NbS<sub>2</sub>/MoS<sub>2</sub> heterostructures is reduced to about 1/100 and 1/500 of the initial heterostructure, respectively. These predictions underscore the potential of NbS<sub>2</sub>/MoS<sub>2</sub> heterostructures as promising candidates for atomically thin solid lubricants.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

High-throughput first-principles prediction of superlubricity at the interfaces of NbS2 based heterostructures

  • 期刊论文

  • 发表日期：

    2025年4月7日

查看全文
  • Lu Chen,
  • Jianbang Chen,
  • Xinyue Bi,
  • Tengfei Cao,
  • Junqin Shi,
  • Xiaoli Fan

摘要

Heterostructures composed of transition metal dichalcogenides (TMD) monolayers hold great promise in structural superlubricity. Recently, NbS2 has been synthesized and its potential as the solid lubricant has been demonstrated. In this study, high-throughput first-principles calculations were conducted to investigate the friction behavior of four NbS2 based heterostructures: NbS2/TiS2, NbS2/MoS2, NbS2/NbSe2, and NbS2/MoSe2 heterostructures, aiming to discover novel superlubricants. Among these, the sliding energy barrier and lateral shear strength of NbS2/TiS2 and NbS2/MoS2 heterostructures are the highest and lowest, respectively. The low bonding strength, differential charge density, and large in-plane stiffness of NbS2/MoS2 heterostructures result in lower frictional forces and friction coefficients under various normal loads. Furthermore, under the load of 1nN, the friction coefficient (0.0011) at the interface of NbS2/MoS2 heterostructure approaches the superlubricity threshold of 0.001, highlighting its superlubricity. Additionally, it has been proven that the Moiré superlattice formed by interlayer distortion can effectively reduce interlayer friction, and the sliding energy barrier of the rotating NbS2/TiS2 and NbS2/MoS2 heterostructures is reduced to about 1/100 and 1/500 of the initial heterostructure, respectively. These predictions underscore the potential of NbS2/MoS2 heterostructures as promising candidates for atomically thin solid lubricants.