Theoretical insights into gas-sensitive properties of B, Ga and In doped WS2 monolayer towards oxygen-containing toxic gases

Ma, Yingying; Yang, Minjia; Deng, Gengfeng; Xiong, Huihui

doi:10.1016/j.apsusc.2024.160725

Applied Surface Science

2024

DOI: 10.1016/j.apsusc.2024.160725

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Theoretical insights into gas-sensitive properties of B, Ga and In doped WS2 monolayer towards oxygen-containing toxic gases

Yingying Ma,

Minjia Yang,

Gengfeng Deng

et al.

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2024

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Cited by 3 publications

References 68 publications

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Atomic-level insights into sensing performance of toxic gases on the InSe monolayer decorated with Pd and Pt under humid environment

Qiu,

Xu,

et al. 2024

Sensors and Actuators A: Physical

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Atomic-level insights into sensing performance of toxic gases on the InSe monolayer decorated with Pd and Pt under humid environment

Qiu,

Xu,

et al. 2024

Sensors and Actuators A: Physical

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First-principles study of WS2 monolayer decorated with noble metals (Pt, Rh, Ir) as the promising candidates to detect nitrogenous poisonous gases

Xiong,

Zhang,

et al. 2024

Surfaces and Interfaces

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Adsorption and Sensing Properties of Ni-Modified InSe Monolayer Towards Toxic Gases: A DFT Study

Dong,

Qiu,

Huang

et al. 2024

Chemosensors

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The emission of toxic gases from industrial production has intensified issues related to atmospheric pollution and human health. Consequently, the effective real-time monitoring and removal of these harmful gases have emerged as significant challenges. In this work, the density functional theory (DFT) method was utilized to examine the adsorption behaviors and electronic properties of the Ni-decorated InSe (Ni-InSe) monolayer when interacting with twelve gases (CO, NO, NO2, NH3, SO2, H2S, H2O, CO2, CH4, H2, O2, and N2). A comparative assessment of adsorption strength and sensing properties was performed through analyses of the electronic structure, work function, and recovery time. The results show that Ni doping enhances the electrical conductivity of the InSe monolayer and improves the adsorption capabilities for six toxic gases (CO, NO, NO2, NH3, SO2, and H2S). Furthermore, the adsorption of these gases on the Ni-InSe surface is characterized as chemisorption, as indicated by the analysis of the adsorption energy, density of states, and charge density difference. Additionally, the adsorption of CO, NO, NO2, and SO2 results in significant alterations to the bandgap of Ni-InSe, with changes of 18.65%, 11.37%, 10.62%, and −31.77%, respectively, underscoring its exceptional sensitivity. Moreover, the Ni-InSe monolayer exhibits a moderate recovery time of 3.24 s at 298 K for the SO2. Consequently, the Ni-InSe is regarded as a promising gas sensor for detecting SO2 at room temperature. This research establishes a foundation for the development of an Ni-InSe-based gas sensor for detecting and mitigating harmful gas emissions.

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Theoretical insights into gas-sensitive properties of B, Ga and In doped WS2 monolayer towards oxygen-containing toxic gases

Cited by 3 publications

References 68 publications

Atomic-level insights into sensing performance of toxic gases on the InSe monolayer decorated with Pd and Pt under humid environment

Atomic-level insights into sensing performance of toxic gases on the InSe monolayer decorated with Pd and Pt under humid environment

First-principles study of WS2 monolayer decorated with noble metals (Pt, Rh, Ir) as the promising candidates to detect nitrogenous poisonous gases

Adsorption and Sensing Properties of Ni-Modified InSe Monolayer Towards Toxic Gases: A DFT Study

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