Affiliation of Author(s):航空学院
Journal:JOURNAL OF ALLOYS AND COMPOUNDS
Key Words:Nanostructured materials Semiconductors Atomic scale structure Computer simulations
Abstract: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.
ISSN No.:0925-8388
Translation or Not:no
Date of Publication:2018-03-15
Co-author:Guo Wanlin
Correspondence Author:XuYing
Associate Professor
Supervisor of Master's Candidates
Gender:Female
Alma Mater:南京航空航天大学
Education Level:南京航空航天大学
Degree:Doctoral Degree in Engineering
School/Department:College of Energy and Power Engineering
Discipline:Aerospace Propulsion Theory and Engineering. Power Machinery and Engineering
Business Address:明故宫校区
Contact Information:xying@nuaa.edu.cn
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