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• W2903851331 abstract "First‐principle calculations within density functional theory are carried out to investigate the adsorption of various gas molecules, including hydrogen sulfide and methane on two‐dimensional monolayer phosphorene in order to fully exploit the gas sensing capabilities. The adsorption properties of different molecules in the environment on monolayer phosphorene base material is discussed in terms of the Mulliken charge transfer, energy band gap, adsorption energy. The prominent adsorption sites of methane, hydrogen sulfide, water, and oxygen on monolayer phosphorene are investigated at an atomistic level. Based on the results the transport properties of monolayer phosphorene exposed to these gas molecules are investigated both in zigzag and armchair direction using non‐equilibrium Green function tuned with density functional theory. The results show that using both directions simultaneously as gas sensing can be an effective technique to distinguish hydrogen sulfide and methane gas molecules from others and demonstrate great selectivity." @default.
• W2903851331 created "2018-12-22" @default.
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• W2903851331 date "2018-12-11" @default.
• W2903851331 modified "2023-10-17" @default.
• W2903851331 title "Phosphorene as H₂S and CH₄ Gas Sensor" @default.
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• W2903851331 doi "https://doi.org/10.1002/pssa.201800086" @default.
• W2903851331 hasPublicationYear "2018" @default.
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