Details

Autor(en) / Beteiligte

• Zhu, Bao
• Zheng, Kai
• Chen, Xianping
• Qiu, Jian
• Guo, Haojie
• Zhang, Fusheng
• Lang, Lei
• Yu, Jiabing
• Bao, Jiading

Titel

Monolayer Janus TeSe-based gas sensor to detect SO and NO: a first-principles study

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (2), p.1675-1683

Erscheinungsjahr

2021

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• In this study, the adsorption of gas molecules, such as O 2 , NH 3 , CO, CO 2 , H 2 O, NO x ( x = 1, 2) and SO 2 , on Janus Te 2 Se monolayer has been investigated by means of density functional theory (DFT) calculations. We show that Janus Te 2 Se monolayer is preferable for SO 2 and NO x molecules with suitable adsorption strength and apparent charge transfers. We further calculated the current-voltage ( I - V ) curves using the nonequilibrium Green's function (NEGF) method. The transport feature exhibits distinct responses with a dramatic change of I - V curves before and after NO x (SO 2 ) adsorption on Janus Te 2 Se. Thus, we predict that Janus Te 2 Se could be a promising candidate for SO 2 and NO x sensors with high selectivity and sensitivity. Moreover, the effect of strain on the gas/substrate adsorption systems was also studied, implying that the strained Janus Te 2 Se monolayer could enhance the sensitivity and selectivity to SO 2 and NO 2 . The adsorbed SO 2 and NO 2 on Janus Te 2 Se could escape by releasing the applied strain, which indicates that the capture process is reversible. Our study widens the application of Janus Te 2 Se not only as piezoelectric materials, but also as a potential gas sensor or capturer of SO 2 and NO x with high sensitivity and selectivity. In this study, the adsorption of gas molecules, such as O 2 , NH 3 , CO, CO 2 , H 2 O, NO x ( x = 1, 2) and SO 2 , on Janus Te 2 Se monolayer has been investigated by means of density functional theory (DFT) calculations.