First-principles investigation of structural and electronic properties of oxygen adsorbing phosphorene

作     者：Zhiqiang Wang Dianlong Zhao Shidong Yu Zikai Nie Yuwei Li Lijun Zhang 

作者机构：Key Laboratory of Automobile Materials of MOE and School of Materials Science and EngineeringJilin University North China Institute of Aerospace Engineering 

出 版 物：《Progress in Natural Science:Materials International》 (自然科学进展·国际材料(英文))

年 卷 期：2019年第29卷第3期

页      面：316-321页

核心收录：

学科分类：07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 070301[理学-无机化学] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China (Grant No. 11674121) 

主　　题：Phosphorene Oxygen adsorption Electronic structures First-principles calculations 

摘      要：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;O,P;O;) P;O and P;O;with both single-side and dual-side adsorption for selected case P;O.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.