TY - JOUR
T1 - Band structure of graphene modulated by Ti or N dopants and applications in gas sensoring
AU - Zhang, Hong-ping
AU - Luo, Xuegang
AU - Lin, Xiaoyan
AU - Zhang, Yaping
AU - Tang, Pingping
AU - Lu, Xiong
AU - Tang, Youhong
PY - 2015/8/8
Y1 - 2015/8/8
N2 - The exploration of novel sensors for NO2 detection is particularly important in material and environmental sciences. In this work, the HOMO-LUMO gap of graphene, Ti- or N-doped graphene is investigated by DFT methods. The adsorption of NO2, NO, and O2 on Ti- or N-doped graphene of different sizes is also explored. Results reveal that the interactions between gases (NO2, NO, and O2) and Ti- or N-doped graphenes is not affected by the size of graphene. The doped Ti greatly improves the interactions between gases and graphene whereas the doped N has no effect on those interactions. The HOMO- LUMO gap of Ti-doped graphene can be modulated by adsorption of the gases. The cross effect of the NO and O2 is also investigated, and it is demonstrated that Ti-doped graphene has specific interactions with NO2. Thus, Ti-doped graphene can be a candidate for NO2 sensor materials. Furthermore, doping the graphene with Ti or N improves the sensitivity of the sheets toward NO2, which can be trapped and detected by the intrinsic graphene. Efficient sensors are rationally designed to diversify their applications in environmental science and engineering.
AB - The exploration of novel sensors for NO2 detection is particularly important in material and environmental sciences. In this work, the HOMO-LUMO gap of graphene, Ti- or N-doped graphene is investigated by DFT methods. The adsorption of NO2, NO, and O2 on Ti- or N-doped graphene of different sizes is also explored. Results reveal that the interactions between gases (NO2, NO, and O2) and Ti- or N-doped graphenes is not affected by the size of graphene. The doped Ti greatly improves the interactions between gases and graphene whereas the doped N has no effect on those interactions. The HOMO- LUMO gap of Ti-doped graphene can be modulated by adsorption of the gases. The cross effect of the NO and O2 is also investigated, and it is demonstrated that Ti-doped graphene has specific interactions with NO2. Thus, Ti-doped graphene can be a candidate for NO2 sensor materials. Furthermore, doping the graphene with Ti or N improves the sensitivity of the sheets toward NO2, which can be trapped and detected by the intrinsic graphene. Efficient sensors are rationally designed to diversify their applications in environmental science and engineering.
KW - Density functional theory
KW - Doping
KW - Graphene
KW - HOMO-LUMO gap
KW - Nitrogen dioxide (NO<inf>2</inf>)
UR - http://www.scopus.com/inward/record.url?scp=84939808759&partnerID=8YFLogxK
U2 - 10.1016/j.jmgm.2015.08.004
DO - 10.1016/j.jmgm.2015.08.004
M3 - Article
SN - 1093-3263
VL - 61
SP - 224
EP - 230
JO - Journal of Molecular Graphics and Modelling
JF - Journal of Molecular Graphics and Modelling
IS - Article: 6586
M1 - 6586
ER -