title: Band structure of graphene modulated by Ti or N dopants and applications in gas sensoring.
abstract: 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.
authors: Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China; Western Mining Co. Ltd, The Key Laboratory of Mineral Processing and Comprehensive Utilization in the Plateau of Qinghai Province, Xining, Qinhai 810007, China. Electronic address: zhp1006@126.com.
authors: Hong-Ping
authors: HP
authors: Zhang
authors: Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China.
authors: Xue-Gang
authors: XG
authors: Luo
authors: Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China.
authors: Xiao-Yan
authors: XY
authors: Lin
authors: Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China.
authors: Ya-Ping
authors: YP
authors: Zhang
authors: Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang, Sichuan 621010, China.
authors: Ping-Ping
authors: PP
authors: Tang
authors: Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu, Sichuan 610031, China.
authors: Xiong
authors: X
authors: Lu
authors: Centre for NanoScale Science and Technology and School of Computer Science, Engineering and Mathematics, Flinders University, South Australia 5042, Australia. Electronic address: youhong.tang@flinders.edu.au.
authors: Youhong
authors: Y
authors: Tang
mesh_terms: D000327:Adsorption; D000393:Air Pollutants / Q000032:analysis*; D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D009569:Nitric Oxide / Q000737:chemistry; D009584:Nitrogen / Q000737:chemistry*; D009585:Nitrogen Dioxide / Q000032:analysis*; D010100:Oxygen / Q000737:chemistry; D011789:Quantum Theory; D012680:Sensitivity and Specificity; D014025:Titanium / Q000737:chemistry*
chemical_list: D000393:Air Pollutants; D009569:Nitric Oxide; D006108:Graphite; D014025:Titanium; D009584:Nitrogen; D009585:Nitrogen Dioxide; D010100:Oxygen
keywords: Density functional theory; Doping; Graphene; HOMO–LUMO gap; Nitrogen dioxide (NO(2))