TY - JOUR
T1 - A DFT study of In doped Tl2O
T2 - a superior NO2 gas sensor with selective adsorption and distinct optical response
AU - Gao, Chenshan
AU - Zhang, Yingying
AU - Yang, Huiru
AU - Liu, Yang
AU - Liu, Yufei
AU - Du, Jihe
AU - Ye, Huaiyu
AU - Zhang, Guoqi
PY - 2019
Y1 - 2019
N2 - Sensitivity and selectivity are important factors for Tl2O monolayer to be the sensitive material. In this work, the sensing performance of NO2 on pure and X-Tl2O (X = In, Cd, Y, Pb, Ga, Si) sheets has been detailed investigated by means of DFT. The results show that the doped systems have a better sensing performance for NO2 and it is most evident in the In-Tl2O substrate. And In-Tl2O has a unique response to NO2 with appropriate adsorption energy (−1.79 eV) and charge transfer (−0.51 e) which are far more than B-C3N (−1.15 eV, 0.44 e). Besides, although In-Tl2O monolayer and SO2 have formed the chemical bond, the adsorption effect of NO2 on the substrate hardly changes when the co-adsorption of SO2 and NO2 occurs on it. In addition, the reflectivity and optical absorption of the gas/In-Tl2O (gas = NO, NO2 and SO2) adsorption system are calculated, and the results indicate optical absorption and reflectivity of NO2/In-Tl2O system are all far greater than that of other systems in the visible and near infrared regions. So it is easy to be distinguished by infrared detection. These all show that the In-Tl2O is an excellent sensing material for NO2 detection.
AB - Sensitivity and selectivity are important factors for Tl2O monolayer to be the sensitive material. In this work, the sensing performance of NO2 on pure and X-Tl2O (X = In, Cd, Y, Pb, Ga, Si) sheets has been detailed investigated by means of DFT. The results show that the doped systems have a better sensing performance for NO2 and it is most evident in the In-Tl2O substrate. And In-Tl2O has a unique response to NO2 with appropriate adsorption energy (−1.79 eV) and charge transfer (−0.51 e) which are far more than B-C3N (−1.15 eV, 0.44 e). Besides, although In-Tl2O monolayer and SO2 have formed the chemical bond, the adsorption effect of NO2 on the substrate hardly changes when the co-adsorption of SO2 and NO2 occurs on it. In addition, the reflectivity and optical absorption of the gas/In-Tl2O (gas = NO, NO2 and SO2) adsorption system are calculated, and the results indicate optical absorption and reflectivity of NO2/In-Tl2O system are all far greater than that of other systems in the visible and near infrared regions. So it is easy to be distinguished by infrared detection. These all show that the In-Tl2O is an excellent sensing material for NO2 detection.
KW - DFT
KW - In doped TlO monolayer
KW - NO sensors
KW - Optical properties
UR - http://www.scopus.com/inward/record.url?scp=85069679770&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2019.07.067
DO - 10.1016/j.apsusc.2019.07.067
M3 - Article
AN - SCOPUS:85069679770
SN - 0169-4332
VL - 494
SP - 162
EP - 169
JO - Applied Surface Science
JF - Applied Surface Science
ER -