原子与分子物理学报2024，Vol.41Issue(5)：29-32,4.DOI:10.19855/j.1000-0364.2024.051005
氢化与氟化五边形石墨烯双层电子性能调控的第一性原理研究
Tuning the electronic properties of bilayer penta-graphene by hydrogenation and fluorination
摘要
Abstract
Based on the first-principles calculations of density functional theory,we have investigated the modu-lation of the electronic properties of bilayer penta-graphene by hydrogenation,fluorination and hydrofluorina-tion.The calculated results show that hydrogenated and fluorinated bilayer penta-graphene can form localized e-lectronic states at the bottom of the conduction band and the top of the valence band,respectively,and signifi-cantly reduce the band gap.Based on the unique properties,we further investigate the hydrofluorinated bilayer penta-graphene to modulate the band gap.Consequently,we propose a facile approach for effectively tuning the band gap via modulating the coverage of hydrofluorination and hence realizing the semiconductor-to-metal transition of bilayer penta-graphene.关键词
五边形石墨烯双层/电子性能调控/第一性原理计算Key words
Bilayer penta-grahene/Electronic properties modulation/First-principles calculations分类
数理科学引用本文复制引用
史金磊,陈家豪,胡继松,贾晨怡,任静,韩敬戈,单晶晶,朱梓铭,丁锦锦..氢化与氟化五边形石墨烯双层电子性能调控的第一性原理研究[J].原子与分子物理学报,2024,41(5):29-32,4.基金项目
河南省高校大学生创新创业训练计划项目(202212949016) （202212949016）
郑州师范学院"大学生创新性实验计划"(DCZ2022001) （DCZ2022001）
