Optimal water adsorption on phosphorene

被引：15

作者：

Xu, Ying ^{[1
]}

Guo, Wanlin ^{[1
]}

机构：

[1] Nanjing Univ Aeronaut & Astronaut, Minist Educ, Key Lab Intelligent Nanomat & Devices, State Key Lab Mech & Control Mech Struct, Nanjing 210016, Jiangsu, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2018年 / 737卷

基金：

中国国家自然科学基金;

关键词：

Nanostructured materials; Semiconductors; Atomic scale structure; Computer simulations; THERMAL TRANSPORT; APPROXIMATION; ANISOTROPY; EFFICIENT; SURFACE;

D O I：

10.1016/j.jallcom.2017.11.332

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Water adsorption on phosphorene has fundamental importance to device development from black phosphorus, but the stable adsorption configuration remains in confusion. Here we explore the water adsorption configurations on phosphorene through comprehensive first principle calculations. It is found that water takes an optimal adsorption configuration on phosphorene with one of the hydrogen atoms pointing to the surface of phosphorene. This optimal adsorption configuration is significantly more stable than all the configurations reported previously for the strongest van de Walls interaction between the adsorbed water and the phosphorene compared to other adsorption configurations. It is also shown that water serves as an acceptor in the optimal adsorption configuration, clarifying the confusing results from less stable configurations. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：365 / 371

页数：7

共 35 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].