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First‐Principles Study on CdS 2 Monolayer as Toxic Gas Sensor or Scavenger
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Abstract
In order to explore the possibility of
monolayers as high‐performance gas sensors, the electronic properties and gas sensing performance of
,
,
,
,
and
gas molecules adsorbed on
monolayers were investigated using a first‐principles approach. It was found that
,
and
had a weak chemisorption effect on the
monolayer, while the physisorption of
effectively altered the electronic properties and the work function of the
monolayer. Compared with other gases, the
monolayer has relatively high sensitivity to
,
and
, and the band gap of the system after adsorption changes significantly compared with the intrinsic
monolayer, and the characteristics of the work function can effectively distinguish various gases. The results indicate that the
monolayer has the ability to detect
,
and
gases with high sensitivity, especially for
, and provide a theoretical basis for the development of
monolayers for potential applications as gas sensors or scavengers for
,
and
.
Title: First‐Principles Study on CdS
2
Monolayer as Toxic Gas Sensor or Scavenger
Description:
Abstract
In order to explore the possibility of
monolayers as high‐performance gas sensors, the electronic properties and gas sensing performance of
,
,
,
,
and
gas molecules adsorbed on
monolayers were investigated using a first‐principles approach.
It was found that
,
and
had a weak chemisorption effect on the
monolayer, while the physisorption of
effectively altered the electronic properties and the work function of the
monolayer.
Compared with other gases, the
monolayer has relatively high sensitivity to
,
and
, and the band gap of the system after adsorption changes significantly compared with the intrinsic
monolayer, and the characteristics of the work function can effectively distinguish various gases.
The results indicate that the
monolayer has the ability to detect
,
and
gases with high sensitivity, especially for
, and provide a theoretical basis for the development of
monolayers for potential applications as gas sensors or scavengers for
,
and
.
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