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Enhancing the ambient stability of few-layer black phosphorus by surface modification
Shuang-Ying Lei,Hai-Yun Shen,Yi-Yang Sun,Neng Wan,Hong Yu,Shengbai Zhang
RSC Advances Pub Date : 04/18/2018 00:00:00 , DOI:10.1039/C8RA00560E
Abstract

Based on high-throughput density functional theory calculations, we investigated the adsorption characteristics of various elements across the Periodic Table on few-layer black phosphorus (BP). Using the criterion that the ratio of adsorption energy (Eads) to bulk cohesive energy (Ecoh) is greater than one (Eads/Ecoh > 1), we selected fifteen elements. The adsorption of these elements on few-layer BPs could significantly shift their conduction-band minimum (CBM) downward, suggesting the possibility of preventing the few-layer BPs from oxidation if the CBM can be shifted below the O2/O2 redox potential. Our study offers an efficient approach to overcoming the technical barrier in the practical application of few-layer BPs by enhancing its ambient stability via surface modification.

Graphical abstract: Enhancing the ambient stability of few-layer black phosphorus by surface modification
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