Enhanced sensitivity of MoSe2 monolayer for gas adsorption induced by electric field

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Enhanced sensitivity of MoSe2 monolayer for gas adsorption induced by electric field. / Ai, Wen; Kou, Liangzhi; Hu, Xiaohui; Wang, Yifeng; Krasheninnikov, Arkady; Sun, Litao; Shen, Xiaodong.

In: Journal of physics: Condensed matter, Vol. 31, No. 44, 445301, 06.11.2019.

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Ai, Wen ; Kou, Liangzhi ; Hu, Xiaohui ; Wang, Yifeng ; Krasheninnikov, Arkady ; Sun, Litao ; Shen, Xiaodong. / Enhanced sensitivity of MoSe2 monolayer for gas adsorption induced by electric field. In: Journal of physics: Condensed matter. 2019 ; Vol. 31, No. 44.

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@article{5944f4df51ba4c28ae29b5ef04033620,
title = "Enhanced sensitivity of MoSe2 monolayer for gas adsorption induced by electric field",
abstract = "According to recent studies, gas sensors based on MoSe2 have better detection performance than graphene-based sensors, especially for N-based gas molecules, but the reason for that is not fully understood at the microscopic level. Here, we investigate the adsorption of CO, CO2, NH3, NO and NO2 gas molecules on MoSe2 monolayer by the density functional theory calculations. Our results reveal that indeed MoSe2 monolayer is more sensitive to adsorption of N-containing gas molecules than C-containing, which can be attributed to the distinct charge transfer between the gas molecules and MoSe2. The conductance was further calculated using the nonequilibrium Green's function (NEGF) formalism. The reduced conductance was found for NH3 and NO2 adsorbed MoSe2, consistent with the high sensitivity of MoSe2 for NH3 and NO2 molecules in the recent experiments. In addition, the adsorption sensitivity can significantly be improved by an external electric field, which implies the controllable gas detection by MoSe2. The magnetic moments of adsorbed NO and NO2 molecules can also be effectively modulated by the field-sensitive charge transfer. Our results not only give microscopic explanations to the recent experiments, but also suggest using MoSe2 as a promising material for controlled gas sensing.",
keywords = "transition metal dichalcogenides, gas sensor, density functional theory calculations, electric field, BAND-STRUCTURE MODULATION, TOTAL-ENERGY CALCULATIONS, CARBON NANOTUBES, OZONE MOLECULES, DFT, BEHAVIOR, CO",
author = "Wen Ai and Liangzhi Kou and Xiaohui Hu and Yifeng Wang and Arkady Krasheninnikov and Litao Sun and Xiaodong Shen",
year = "2019",
month = "11",
day = "6",
doi = "10.1088/1361-648X/ab29d8",
language = "English",
volume = "31",
journal = "Journal of physics: Condensed matter",
issn = "0953-8984",
number = "44",

}

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TY - JOUR

T1 - Enhanced sensitivity of MoSe2 monolayer for gas adsorption induced by electric field

AU - Ai, Wen

AU - Kou, Liangzhi

AU - Hu, Xiaohui

AU - Wang, Yifeng

AU - Krasheninnikov, Arkady

AU - Sun, Litao

AU - Shen, Xiaodong

PY - 2019/11/6

Y1 - 2019/11/6

N2 - According to recent studies, gas sensors based on MoSe2 have better detection performance than graphene-based sensors, especially for N-based gas molecules, but the reason for that is not fully understood at the microscopic level. Here, we investigate the adsorption of CO, CO2, NH3, NO and NO2 gas molecules on MoSe2 monolayer by the density functional theory calculations. Our results reveal that indeed MoSe2 monolayer is more sensitive to adsorption of N-containing gas molecules than C-containing, which can be attributed to the distinct charge transfer between the gas molecules and MoSe2. The conductance was further calculated using the nonequilibrium Green's function (NEGF) formalism. The reduced conductance was found for NH3 and NO2 adsorbed MoSe2, consistent with the high sensitivity of MoSe2 for NH3 and NO2 molecules in the recent experiments. In addition, the adsorption sensitivity can significantly be improved by an external electric field, which implies the controllable gas detection by MoSe2. The magnetic moments of adsorbed NO and NO2 molecules can also be effectively modulated by the field-sensitive charge transfer. Our results not only give microscopic explanations to the recent experiments, but also suggest using MoSe2 as a promising material for controlled gas sensing.

AB - According to recent studies, gas sensors based on MoSe2 have better detection performance than graphene-based sensors, especially for N-based gas molecules, but the reason for that is not fully understood at the microscopic level. Here, we investigate the adsorption of CO, CO2, NH3, NO and NO2 gas molecules on MoSe2 monolayer by the density functional theory calculations. Our results reveal that indeed MoSe2 monolayer is more sensitive to adsorption of N-containing gas molecules than C-containing, which can be attributed to the distinct charge transfer between the gas molecules and MoSe2. The conductance was further calculated using the nonequilibrium Green's function (NEGF) formalism. The reduced conductance was found for NH3 and NO2 adsorbed MoSe2, consistent with the high sensitivity of MoSe2 for NH3 and NO2 molecules in the recent experiments. In addition, the adsorption sensitivity can significantly be improved by an external electric field, which implies the controllable gas detection by MoSe2. The magnetic moments of adsorbed NO and NO2 molecules can also be effectively modulated by the field-sensitive charge transfer. Our results not only give microscopic explanations to the recent experiments, but also suggest using MoSe2 as a promising material for controlled gas sensing.

KW - transition metal dichalcogenides

KW - gas sensor

KW - density functional theory calculations

KW - electric field

KW - BAND-STRUCTURE MODULATION

KW - TOTAL-ENERGY CALCULATIONS

KW - CARBON NANOTUBES

KW - OZONE MOLECULES

KW - DFT

KW - BEHAVIOR

KW - CO

U2 - 10.1088/1361-648X/ab29d8

DO - 10.1088/1361-648X/ab29d8

M3 - Article

VL - 31

JO - Journal of physics: Condensed matter

JF - Journal of physics: Condensed matter

SN - 0953-8984

IS - 44

M1 - 445301

ER -

ID: 36063778