五边形石墨烯双层电子性能及磁性调控的第一性原理研究  

Investigation of tuning the electronic and magnetic properties of bilayer penta-graphene by first-principles calculations

作　　者：吴旌贺 丁雅妮 郭梦雨 陈卫光 王美娟 史金磊 WU Jing-He;DING Ya-Ni;GUO MENG-Yu;CHEN Wei-Guang;WANG Mei-Juan;SHI Jin-Lei(School of Innovation and Entrepreneurship,Henan Finance University,Zhengzhou 450046,China;Zhengzhou Key Laboratory of Low Dimensional Micro-nano Materials,College of Physics and Electronic Engineering,Zhengzhou Normal University,Zhengzhou 450044,China)

机构地区：[1]河南财政金融学院创新创业学院,郑州450046 [2]郑州师范学院物理与电子工程学院郑州市低维纳米材料重点实验室,郑州450044

出　　处：《原子与分子物理学报》2025年第5期67-71,共5页Journal of Atomic and Molecular Physics

基　　金：国家级大学生创新训练计划(202312949001);河南省博士后科研项目(HN2022140);国家自然科学基金青年科学基金(12204431);河南省教育厅高等学校重点科研项目(24B140012,24B140015);河南省重点学科计算机科学与技术资助项目。

摘　　要：基于密度泛函理论的第一性原理计算方法,我们研究了五边形石墨烯双层结构表面氢氟化对其电子结构及磁性的调控.计算结果表明,氢氟化的五边形石墨烯双层可以在价带顶和导带底出现自旋极化态,从而诱导出磁性且有效降低带隙.基于这一特性,我们进一步发现通过调控氢氟化覆盖度能够有效调节体系带隙及磁矩,并且随着覆盖度增加实现了五边形石墨烯双层从半导体-金属-半导体的转变.Based on density functional theory first-principles calculations,we have investigated the modulation of electronic structure and magnetism of bilayer pent-graphene through surface hydrofluorination.The results show that hydrofluorination of bilayer pent-graphene can effectively induce magnetism by exhibiting spin-polarized states at the top of the valence band and the bottom of the conduction band,thus reducing the band gap.Based on this,we further discovered that by controlling the coverage of hydrofluorination,it is possible to effectively adjust the system’s band gap and magnetic moments,and with increasing coverage,we achieved the transitions of the pent-graphene bilayer from semiconductor to metal and back to semiconductor.

关 键 词：五边形石墨烯双层 电子结构和磁性调控 第一性原理计算 

分 类 号：O469[理学—凝聚态物理]