Theoretical design of Janus-In2STe/InSe lateral heterostructure: A DFT investigation

Guo, Gang; Xu, Congsheng; Tan, Siyi; Xie, Zili

doi:10.1016/j.physe.2022.115359

Cited by 6 publications

(3 citation statements)

References 45 publications

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“…Especially, the negative E a means that the adsorption system can have good stability. The work function (W F ) can be calculated by following the formula 56,57…”

Section: ■ Computational Methodsmentioning

confidence: 99%

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Gas Sensing Properties of Pd-Decorated GeSe Monolayer toward Formaldehyde and Benzene Molecules: A First-Principles Study

Guo,

Min,

et al. 2023

Langmuir

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In this study, the gas sensing properties of formaldehyde (HCHO) and benzene (C 6 H 6 ) adsorbed on two-dimensional (2D) pristine GeSe and Pd-decorated GeSe (Pd−GeSe) monolayers are studied by using firstprinciples calculations. The adsorption energies, electronic properties, optical properties, sensitivity, and recovery time of the gas adsorption systems have been thoroughly investigated. It is found that the adsorption of C 6 H 6 on two substrate surfaces and the adsorption of HCHO on pristine GeSe are examples of physical adsorption. However, after HCHO adsorption on the Pd−GeSe monolayer, the adsorption system exhibits an increased adsorption energy of −1.21 eV, which is more favorable compared with the other adsorption systems studied. Moreover, the electron localization function and charge transfer from Pd−GeSe to HCHO are significantly enhanced, indicating distinct chemical adsorption behavior. Furthermore, it demonstrates a larger band gap change rate of 18.8% and a significant enhancement of optical absorption upon the adsorption of HCHO on the Pd−GeSe monolayer. Additionally, the appropriate sensitivity and moderate recovery time for the adsorption of HCHO on the Pd−GeSe surface indicate that the Pd−GeSe monolayer possesses an outstanding sensing capability for HCHO gas.

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“…Especially, the negative E a means that the adsorption system can have good stability. The work function (W F ) can be calculated by following the formula 56,57…”

Section: ■ Computational Methodsmentioning

confidence: 99%

“…The work function ( W F ) can be calculated by following the formula , W F = E V − E F where E V and E F are the vacuum energy and the Fermi energy.…”

Section: Methodsmentioning

confidence: 99%

Gas Sensing Properties of Pd-Decorated GeSe Monolayer toward Formaldehyde and Benzene Molecules: A First-Principles Study

Guo,

Min,

et al. 2023

Langmuir

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“…In 2022, Guo et al [197] investigated the Janus In 2 STe/InSe lateral heterostructure. In 2 STe/InSe presents a direct band gap which is smaller than 0.16 eV in any width.…”

Section: Janus Vdw Heterostructuresmentioning

confidence: 99%

Carrier and phonon transport in 2D InSe and its Janus structures

Wan¹,

Guo²,

Ge³

et al. 2023

J. Phys.: Condens. Matter

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Recently, two-dimensional (2D) Indium Selenide (InSe) has been receiving much attention in the scientific community due to its reduced size, extraordinary physical properties, and potential applications in various fields. In this review, we discussed the recent research advancement in the carrier and phonon transport properties of 2D InSe and its related Janus structures. We first introduced the progress in the synthesis of 2D InSe. We summarized the recent experimental and theoretical works on the carrier mobility, thermal conductivity, and thermoelectric characteristics of 2D InSe. Based on the Boltzmann transport equation, the mechanisms underlying carrier or phonon scattering of 2D InSe were discussed in detail. Moreover, the structural and transport properties of Janus structures based on InSe were also presented, with emphasis on the theoretical simulations. At last, we discussed the prospects for continued research of 2D InSe.

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ZrSe2-HfSe2 lateral heterostructures: stability, fundamental properties, and interline defects

On¹,

Thuy²,

Ngoc³

et al. 2023

Appl. Phys. A

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Theoretical design of Janus-In2STe/InSe lateral heterostructure: A DFT investigation

Cited by 6 publications

References 45 publications

Gas Sensing Properties of Pd-Decorated GeSe Monolayer toward Formaldehyde and Benzene Molecules: A First-Principles Study

Gas Sensing Properties of Pd-Decorated GeSe Monolayer toward Formaldehyde and Benzene Molecules: A First-Principles Study

Carrier and phonon transport in 2D InSe and its Janus structures

ZrSe2-HfSe2 lateral heterostructures: stability, fundamental properties, and interline defects

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