期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 55, 期 38, 页码 11437-11441出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201605168
关键词
ab initio calculations; black phosphorus; degradation; oxidization; protection
资金
- NSFC [21525311, 21373045, 11404056]
- NSF of Jiangsu [BK20130016]
- SRFDP [20130092110029, 20130092120042]
- Fundamental Research Funds for the Central Universities of China
The environmental instability of single- or few-layer black phosphorus (BP) has become a major hurdle for BP-based devices. The degradation mechanism remains unclear and finding ways to protect BP from degradation is still highly challenging. Based on abinitio electronic structure calculations and molecular dynamics simulations, a three-step picture on the ambient degradation of BP is provided: generation of superoxide under light, dissociation of the superoxide, and eventual breakdown under the action of water. The well-matched band gap and band-edge positions for the redox potential accelerates the degradation of thinner BP. Furthermore, it was found that the formation of P-O-P bonds can greatly stabilize the BP framework. A possible protection strategy using a fully oxidized BP layer as the native capping is thus proposed. Such a fully oxidization layer can resist corrosion from water and leave the BP underneath intact with simultaneous high hole mobility.
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