TY - JOUR
T1 - Enhanced gas-sensing performance of graphene by doping transition metal atoms
T2 - A first-principles study
AU - Zhao, Dongxiang
AU - Fan, Xiaoli
AU - Luo, Zhifen
AU - An, Yurong
AU - Hu, Yan
N1 - Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2018/10/12
Y1 - 2018/10/12
N2 - By performing the first-principles calculations, we investigated the sensitivity and selectivity of transitional metal (TM, TM[dbnd]Sc, Ti, V, Cr and Mn) atoms doped graphene toward NO molecule. We firstly calculated the atomic structures, electronic structures and magnetic properties of TM-doped graphene, then studied the adsorptions of NO, N2 and O2 molecules on the TM-doped graphene. By comparing the change of electrical conductivity and magnetic moments after the adsorption of these molecules, we found that the Sc-, Ti- and Mn-doped graphene are the potential candidates in the applications of gas sensor for detection NO molecule.
AB - By performing the first-principles calculations, we investigated the sensitivity and selectivity of transitional metal (TM, TM[dbnd]Sc, Ti, V, Cr and Mn) atoms doped graphene toward NO molecule. We firstly calculated the atomic structures, electronic structures and magnetic properties of TM-doped graphene, then studied the adsorptions of NO, N2 and O2 molecules on the TM-doped graphene. By comparing the change of electrical conductivity and magnetic moments after the adsorption of these molecules, we found that the Sc-, Ti- and Mn-doped graphene are the potential candidates in the applications of gas sensor for detection NO molecule.
KW - First-principles method
KW - Gas sensor
KW - Graphene
KW - NO molecule
KW - Transitional metal atom doping
UR - https://www.scopus.com/pages/publications/85049355641
U2 - 10.1016/j.physleta.2018.06.046
DO - 10.1016/j.physleta.2018.06.046
M3 - 文章
AN - SCOPUS:85049355641
SN - 0375-9601
VL - 382
SP - 2965
EP - 2973
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
IS - 40
ER -