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改性石墨烯SO2气敏性质的第一性原理研究
A first-principles study on SO2 gas sensitivity of modified graphene
摘要点击 188  全文点击 46  投稿时间:2017-10-03  修订日期:2017-11-08
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DOI编号  
中文关键词   SO2吸附  改性石墨烯  气敏性  密度泛函理论
英文关键词   SO2 adsorption  Modified graphene  Gas sensitivity property  Density functional theory
基金项目   省市自然科学基金
作者单位E-mail
马玲 宁夏大学物理与电子电气工程学院 maling315@163.com 
马欢 宁夏大学物理与电子电气工程学院  
张建宁 宁夏大学物理与电子电气工程学院  
林雪玲 宁夏大学物理与电子电气工程学院  
张建民 陕西师范大学物理学与信息技术学院  
中文摘要
    为了寻求高灵敏度的石墨烯基的SO2气体传感器,本文采用基于密度泛函理论的第一性原理方法,研究纯净石墨烯(PG)、单空位缺陷(SVG)、SW缺陷(SWG)、Mn掺杂修饰的石墨烯(Mn-PG)及掺杂和缺陷共修饰的石墨烯(Mn-SVG和 Mn-SWG)对SO2分子的吸附特性。研究表明:PG和SWG对SO2分子的吸附作用较弱,对SO2分子不具有敏感性;SO2分子在SVG表面的吸附能够有效调控其电子结构的变化,使其由金属性转变为半金属性,但其吸附能较低(0.636 eV);结合了Mn 掺杂和SV缺陷的Mn-SVG基底尽管增大了与SO2分子相互作用,但未能引起该体系电子结构和磁性的明显改变;相比之下,SO2分子在Mn-PG和 Mn-SWG基底上具有较强的吸附稳定性;同时,该分子吸附可诱发Mn-PG和Mn-SWG体系磁矩的急剧降低和电导率的显著变化,故可作为探测和清除环境中SO2分子理想材料。该研究为设计新型石墨烯气体传感器提供理论参考。
英文摘要
    To search for high sensitivity of graphene-based gas sensors for SO2 gas, the adsorption of SO2 molecules on pristine graphene (PG) and modified graphene, including single vacancy defect (SVG), Stone-Wales defect (SWG), Mn dopant (Mn-PG) and combining Mn dopant and defect (Mn-SVG and Mn-SWG), were investigated by first-principles based on density functional theory. It is found that SO2 molecule undergoes weak interaction with PG and SWG, indicating that PG and SWG are not sensitive to SO2 molecule; For SVG, SO2 adsorbing can effectively tune the change of electronic structure and SVG transforms from metallic to half-metallic. However, SO2 is still weakly adsorbed on SVG with relatively small adsorption energy of 0.636 eV. The substrate of Mn-SVG combines Mn dopant and single vacancy in graphene to enhance its interaction with the gas, but it demonstrates few changes in the electrical structure and magnetism by SO2 adsorption. Compared with other substrates, SO2 molecule can be adsorbed steadily on Mn-PG and Mn-SWG and SO2 adsorbing leads to remarkable reduction of magnetic moment and significant change in electrical conductivity for the system of Mn-PG and Mn-SWG. Therefore, Mn-PG and Mn-SWG can behave as ideal materials for detecting and removing SO2 gas in environment. Our work provides theoretical reference to design novel graphene-based gas sensor.

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