TY - JOUR
T1 - SnSe monolayer
T2 - A promising candidate of SO
2
sensor with high adsorption quantity
AU - Ye, Huaiyu
AU - Liu, Lian
AU - Xu, Yixin
AU - Wang, Lingyun
AU - Chen, Xianping
AU - Zhang, Kai
AU - Liu, Yufei
AU - Koh, Sau
AU - Zhang, Guoqi
PY - 2019
Y1 - 2019
N2 -
Recently, the application of phosphorene structure analogues in gas sensors has been a hot research topic since the appearance of phosphorene. SnSe monolayer as one of them has been proved to be much more stable properties than phosphorene. Based on the density-functional theory, the interaction between gas molecules (CO, CO
2
, O
2
, NO, NH
3
, SO
2
and NO
2
) and SnSe monolayer are theoretically investigated by first-principles calculation. Macroscopically, gas molecules selective adsorption of SnSe monolayer is analyzed by molecular dynamics. Compared to CO, CO
2
, O
2
, SnSe monolayer performs stronger affinity for SO
2
and NO
2
, which possesses appropriate adsorption energies (−6.000 eV and −0.759 eV) and elevated charge transfers (−0.239 e and −0.328 e). SnSe monolayer chemical adsorption of NO
2
, while physically adsorbing SO
2
, is more suitable for the adsorption mode of SO
2
sensors. Surprisingly, the adsorption amount of SO
2
is 6 times that of NO
2
. Therefore, the adsorption of SO
2
is more likely to occur compared to other gas molecules. For a mixed environment of SO
2
and NO
2
, the adsorption quantity of SO
2
is not significantly affected, while the adsorption of NO
2
is inhibited. Therefore, the SnSe monolayer could be a promising candidate as SO
2
sensors with high selectivity and sensitivity.
AB -
Recently, the application of phosphorene structure analogues in gas sensors has been a hot research topic since the appearance of phosphorene. SnSe monolayer as one of them has been proved to be much more stable properties than phosphorene. Based on the density-functional theory, the interaction between gas molecules (CO, CO
2
, O
2
, NO, NH
3
, SO
2
and NO
2
) and SnSe monolayer are theoretically investigated by first-principles calculation. Macroscopically, gas molecules selective adsorption of SnSe monolayer is analyzed by molecular dynamics. Compared to CO, CO
2
, O
2
, SnSe monolayer performs stronger affinity for SO
2
and NO
2
, which possesses appropriate adsorption energies (−6.000 eV and −0.759 eV) and elevated charge transfers (−0.239 e and −0.328 e). SnSe monolayer chemical adsorption of NO
2
, while physically adsorbing SO
2
, is more suitable for the adsorption mode of SO
2
sensors. Surprisingly, the adsorption amount of SO
2
is 6 times that of NO
2
. Therefore, the adsorption of SO
2
is more likely to occur compared to other gas molecules. For a mixed environment of SO
2
and NO
2
, the adsorption quantity of SO
2
is not significantly affected, while the adsorption of NO
2
is inhibited. Therefore, the SnSe monolayer could be a promising candidate as SO
2
sensors with high selectivity and sensitivity.
KW - Adsorption quantity
KW - SnSe monolayer
KW - SO gas sensors
UR - http://www.scopus.com/inward/record.url?scp=85064072948&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2019.03.346
DO - 10.1016/j.apsusc.2019.03.346
M3 - Article
AN - SCOPUS:85064072948
SN - 0169-4332
VL - 484
SP - 33
EP - 38
JO - Applied Surface Science
JF - Applied Surface Science
ER -