Al掺杂硅烯材料吸附气体分子的第一性原理研究  

First-Principles Study of Adsorption of Gas Molecules by Al-Doped Silicene Materials

作　　者：谢浩 李卫[1,2] 任青颖 郑加金[1,2] 解其云[1,2] 王祥夫[1,2] Xie Hao;Li Wei;Ren Qingying;Zheng Jiajin;Xie Qiyun;Wang Xiangfu(College of Electronic and Optical Engineering&College of Flexible Electronics(Future Technology),Nanjing University of Posts and Telecommunications,Nanjing 210023,China;Jiangsu Province Engineering Research Center for Fabrication and Application of Special Optical Fiber Materials and Devices,Nanjing University of Posts and Telecommunications,Nanjing 210023,China)

机构地区：[1]南京邮电大学电子与光学工程学院、柔性电子(未来技术)学院,南京210023 [2]南京邮电大学江苏省特种光纤材料与器件制备及应用工程研究中心,南京210023

出　　处：《微纳电子技术》2023年第4期549-557,共9页Micronanoelectronic Technology

基　　金：江苏省高等学校自然科学研究重大项目(20KJA510001);江苏省“六大人才”高峰高层次人才计划;江苏省高校青蓝工程中青年学术带头人计划项目。

摘　　要：通过Al原子吸附和取代的方法对硅烯材料进行掺杂,基于第一性原理计算方法研究了Al掺杂硅烯材料的吸附特性,分析H_(2)、SO_(2)和NH_(3)气体分子在其表面的吸附过程。研究发现,Al吸附硅烯体系由于强的物理吸附对H_(2)敏感,吸附能为-0.51 eV;SO_(2)和NH_(3)以成键的方式吸附在两种掺杂材料上,其中Al取代硅烯体系吸附SO_(2)后打开了0.3 eV的带隙,吸附能为-1.19 eV;Al吸附硅烯体系吸附SO_(2)后带隙缩小,吸附NH_(3)后带隙增大,吸附能分别为-1.01和-0.96 eV。结果表明,Al原子的吸附和取代提高了硅烯材料的吸附性能,为研究Al掺杂硅烯材料的储氢和气敏性能提供理论参考。Silicene materials are doped by Al atom adsorption and substitution.The adsorption characteristics of Al-doped silicene materials were studied based on the first-principles calculation method,and the adsorption processes of H_(2),SO_(2) and NH_(3) gas molecules on their surfaces were analyzed.It is found that due to strong physical adsorption,the Al-adsorbed silicene system is sensitive to H_(2),and the adsorption energy is-0.51 eV.SO_(2) and NH_(3) are adsorbed on the two doping materials in a bonding way.The Al-substituted silicene system opens a band gap of 0.3 eV after adsorbing SO_(2),and the adsorption energy is-1.19 eV.The band gap of the Al-adsorbed silicene system narrows after adsorbing SO_(2),the band gap increases after adsorbing NH_(3),and the adsorption energies are-1.01 and-0.96 eV,respectively.The results show that the adsorption and substitution of Al atoms improves the adsorption performance of silicene materials,which provides a theoretical reference for research of the hydrogen storage and gas sensing properties of Al-doped silicene materials.

关 键 词：硅烯 第一性原理 储氢 气体传感器 气敏性能 

分 类 号：O472.1[理学—半导体物理]