First-principles investigation of structural and electronic properties of oxygen adsorbing phosphorene |
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Authors: | Zhiqiang Wang Dianlong Zhao Shidong Yu Zikai Nie Yuwei Li Lijun Zhang |
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Institution: | 1. Key Laboratory of Automobile Materials of MOE and School of Materials Science and Engineering, Jilin University, Changchun 130012, China;2. North China Institute of Aerospace Engineering, Langfang 065000, China;1. Fudan University;2. Institute of Metal Research, Chinese Academy of Science;3. School of Physics, Beihang Univesity |
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Abstract: | Two-dimensional (2D) phosphorene has been extensively studied for potential electronic and optoelectronic applications.It is easily oxidized by adsorbing oxygen in the air,exhibiting changed materials stability and properties.Yet the impact of oxygen concentrations on stability and electronic properties of oxygen adsorbing phosphorene has never been systematically investigated.In this article,the oxygen adsorbing phosphorene at different oxygen concentrations are studied via first-principles crystal structure searches.We considered stoichiometries of P_8O,P_(16)O_(3)) P_4O and P_8O_(3,)with both single-side and dual-side adsorption for selected case P_4O.The energetically stable structure of each stoichiometry is identified.It has been found that the band gaps show rather wide range change,strongly depending on the oxygen concentration.Interestingly,at the higher oxygen concentration the relatively low band gaps and small carrier effective masses emerge,comparable with the pristine black phosphorus.This may be associated with the appearance of bridged P-O-P bonds as oxygen concentration increasing.The electronic properties are discussed in relation to structural features and chemical bonding. |
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Keywords: | Corresponding author Phosphorene Oxygen adsorption Electronic structures First-principles calculations |
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