TY - JOUR
T1 - Hybrid density functional study of structural and electronic properties of functionalized Tin+1Xn (X=C, N) monolayers
AU - Xie, Yu
AU - Kent, P. R.C.
PY - 2013/6/28
Y1 - 2013/6/28
N2 - Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, Tin+1Cn and Ti n+1Nn (n=1-9) with surfaces terminated by O, F, H, and OH groups. We find that PBE and HSE06 give similar results. Without functional groups, MXenes have magnetically ordered ground states. All the studied materials are metallic except for Ti2CO2, which we predict to be semiconducting. The calculated density of states at the Fermi level of the thicker MXenes (n≥5) is much higher than for thin MXenes, indicating that properties such as electronic conductivity and surface chemistry will be different. In general, the carbides and nitrides behave differently with the same functional groups.
AB - Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, Tin+1Cn and Ti n+1Nn (n=1-9) with surfaces terminated by O, F, H, and OH groups. We find that PBE and HSE06 give similar results. Without functional groups, MXenes have magnetically ordered ground states. All the studied materials are metallic except for Ti2CO2, which we predict to be semiconducting. The calculated density of states at the Fermi level of the thicker MXenes (n≥5) is much higher than for thin MXenes, indicating that properties such as electronic conductivity and surface chemistry will be different. In general, the carbides and nitrides behave differently with the same functional groups.
UR - http://www.scopus.com/inward/record.url?scp=84879856639&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.87.235441
DO - 10.1103/PhysRevB.87.235441
M3 - Article
AN - SCOPUS:84879856639
SN - 1098-0121
VL - 87
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 23
M1 - 235441
ER -