摘要
Within the framework of density functional theory calculations,the structural,vibrational,and electronic properties of Zr_(n )C_(n-1)(n=2,3,and 4)and their functionalized MXenes have been investigated.We find that the most stable configurations for Zr-C MXene are the ones that the terminal groups F,O,and OH locate on the common hollow site of the superficial Zr layer and its adjacent C layer.F and OH-terminated Zr_3C_(2 )and Zr_4C_(3 )have small imaginary acoustic phonon branches aroundΓpoint while the others have no negative phonon modes.The pristine MXenes(Zr_2C,Zr_3C_(2 )and Zr_4C_3)are all metallic with large DOS contributed by the Zr atom at the Fermi energy.When functionalized by F,O and OH,new hybridization states appear and the DOS at the Fermi level are reduced.Moreover,we find that their metallic characteristic increases with an increase in n.For(Zr_(n )C_(n-1))O_2,Zr_2CO_(2 )is a semiconductor,Zr_3C_2O_(2 )is a semimetal,and Zr_4C_3O_(2 )becomes a metal.
Within the framework of density functional theory calculations,the structural,vibrational,and electronic properties of ZrnCn-1（n=2,3,and 4）and their functionalized MXenes have been investigated.We find that the most stable configurations for Zr-C MXene are the ones that the terminal groups F,O,and OH locate on the common hollow site of the superficial Zr layer and its adjacent C layer.F and OH-terminated Zr3C2 and Zr4C3 have small imaginary acoustic phonon branches aroundΓpoint while the others have no negative phonon modes.The pristine MXenes（Zr2C,Zr3C2）and Zr4C3）are all metallic with large DOS contributed by the Zr atom at the Fermi energy.When functionalized by F,O and OH,new hybridization states appear and the DOS at the Fermi level are reduced.Moreover,we find that their metallic characteristic increases with an increase in n.For（Zrn Cn-1）O2,Zr2CO2 is a semiconductor,Zr3C2O2 is a semimetal,and Zr4C3O2 becomes a metal.
基金
Supported by the National Natural Science Foundation of China under Grant Nos.11605273,21571185,U1404111,11504089,21501189,21676291
the Shanghai Municipal Science and Technology Commission 16ZR1443100
the Strategic Priority Research Program of the Chinese Academy of Sciences(XDA02040104)
关键词
震动
性质
电子
框架
first-principles study Zr-C MXenes phonon spectra density of states
