Monolayer Tellurene-Based Gas Sensor to Detect SF₆ Decompositions: A First-Principles Study

First-Principles Study on the Selective Detection of Toxic Gases by 2D Monolayer PdS2: Insight into Charge Transfer Dynamics and Alignment of Frontier Molecular Orbitals

“…Numerous studies have shown that large charge transfer is a key reason for gas sensor sensitivity. − Adsorptions of NO 2 and NO on monolayer PdS 2 are accompanied by charge transfers of 0.268 and 0.140 e from PdS 2 to NO 2 and NO, which are higher than those of adsorption on MoS 2 (0.1 e, 0.022 e), graphene (0.102 e, 0.018 e), PtSe 2 (0.02 e, 0.30 e), and WS 2 (0.178 e, 0.018 e) . The charge transfer of adsorption of SO 2 on monolayer PdS 2 (0.154 e) is less than tellurene (0.158 e) and arsenene (0.192 e) but is higher than that of adsorption on MoS 2 (0.066 e) . Compared with these available materials, the large charge transfer of PdS 2 indicates that it is a promising sensing material to NO 2 , NO, and SO 2 .…”

Adsorption and sensing performance of air pollutants on a β-TeO2 monolayer: a first-principles study

“…9,10 Since the discovery of graphene in 2004, 11 two-dimensional (2D) materials have attracted great interest from scientists owing to their excellent physical and chemical properties, such as the large surface-to-volume ratio, excellent carrier mobility, and high stability. 12,13 2D materials such as graphene, [14][15][16] transition metal dichalcogenides, 17,18 transition metal oxides, 19,20 and group-VA materials [21][22][23][24][25][26] have been extensively studied in the application of gas sensors. 27 The lack of band gap restricts the application of graphene in gas sensors even though it exhibits excellent gas-sensitive properties.…”

A first-principles study of the adsorption mechanism of NO2 on monolayer antimonide phosphide: a highly sensitive and selective gas sensor

“…We believe that this phenomenon does not mean that 2D group-VA materials and 2D V-V binary materials should not be used as gas-sensitive materials. To establish this, phosphine 46,47 and tellurene 48,49 have been proven to exhibit excellent gas sensing performance. Additionally, compared with graphene and MoS 2 , black phosphorene has stronger adsorption and higher selectivity for nitrogen oxides.…”