TY - JOUR
T1 - Sc 2 CO 2 and Mn-doped Sc 2 CO 2 as gas sensor materials to NO and CO
T2 - A first-principles study
AU - Yang, Danxi
AU - Fan, Xiaoli
AU - Zhao, Dongxiang
AU - An, Yurong
AU - Hu, Yan
AU - Luo, Zhifen
N1 - Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/7
Y1 - 2019/7
N2 - One of the most important and indispensable applications for 2D materials is toxic gas sensor. By adopting the density functional theory type of first-principles methods, we studied MXenes X 2 CO 2 (X = Sc, Ti, Zr and Hf) as the gas sensor material to NO and CO. Our calculations show that Sc 2 CO 2 is sensitive to NO molecule due to the chemical interaction and large charge transfer of 0.303 e between them, which will induce current change and then be detected. More importantly, the interaction is further enhanced by applying the external strain, indicating the potential of Sc 2 CO 2 as the gas capturer material. Additionally, the adsorption of CO on Sc 2 CO 2 is significantly improved by Mn doping, which is also detectable due to the strong adsorption energy of −0.85 eV. Our study broadens the application of Sc 2 CO 2 in gas sensor and provides feasible way to enhance the CO sensibility of MXene materials.
AB - One of the most important and indispensable applications for 2D materials is toxic gas sensor. By adopting the density functional theory type of first-principles methods, we studied MXenes X 2 CO 2 (X = Sc, Ti, Zr and Hf) as the gas sensor material to NO and CO. Our calculations show that Sc 2 CO 2 is sensitive to NO molecule due to the chemical interaction and large charge transfer of 0.303 e between them, which will induce current change and then be detected. More importantly, the interaction is further enhanced by applying the external strain, indicating the potential of Sc 2 CO 2 as the gas capturer material. Additionally, the adsorption of CO on Sc 2 CO 2 is significantly improved by Mn doping, which is also detectable due to the strong adsorption energy of −0.85 eV. Our study broadens the application of Sc 2 CO 2 in gas sensor and provides feasible way to enhance the CO sensibility of MXene materials.
KW - First-principles methods
KW - Gas sensor
KW - Mn-doping
KW - MXenes
KW - NO and CO molecule
UR - http://www.scopus.com/inward/record.url?scp=85063112708&partnerID=8YFLogxK
U2 - 10.1016/j.physe.2019.02.019
DO - 10.1016/j.physe.2019.02.019
M3 - 文章
AN - SCOPUS:85063112708
SN - 1386-9477
VL - 111
SP - 84
EP - 90
JO - Physica E: Low-Dimensional Systems and Nanostructures
JF - Physica E: Low-Dimensional Systems and Nanostructures
ER -