Ab initio investigation of non-metal-doped ZnS monolayer

Chhana, Lalmuan; Tiwari, Ramesh Chandra; Chettri, B.; P., D.; Gurung, Shivraj; Zuala, Lalhriat

doi:10.1007/s00339-021-04882-2

Cited by 10 publications

(3 citation statements)

References 52 publications

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“…After the stabilities and formation of 2D monolayers were verified experimentally, the ZnS monolayer has attracted more attention due to its close morphologies with the ZnO monolayer, which is known to possess interesting tunable properties in the field of nanoelectronics, including gas sensing. − Stabilities and promising tunable properties of ZnS have been studied extensively with respect to various applications. − With the ZnS nanowire already shown to possess promising properties in the field of sensing, its monolayer counterpart may actually be far more promising due to the high surface–volume ratio as a result of its low-dimensional structure. Xu et al, in fact, demonstrated that the ZnS monolayer is a potential gas sensor for NH 3 gas with its high sensitivity and selectivity.…”

Section: Introductionmentioning

confidence: 99%

“… 21 − 23 Stabilities and promising tunable properties of ZnS have been studied extensively with respect to various applications. 24 − 29 With the ZnS nanowire already shown to possess promising properties in the field of sensing, 30 its monolayer counterpart may actually be far more promising due to the high surface–volume ratio as a result of its low-dimensional structure. Xu et al, 31 in fact, demonstrated that the ZnS monolayer is a potential gas sensor for NH 3 gas with its high sensitivity and selectivity.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Study of ZnS Monolayer Adsorption Behavior for CO and HF Gas Molecules

et al. 2022

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Adsorption of carbon monoxide (CO) and hydrogen fluoride (HF) gas molecules on a ZnS monolayer with weak van der Waals interactions is studied using the DFT + U method. From our calculation, the ZnS monolayer shows chemisorption with CO (E ads = −0.96 eV) and HF (E ads = −0.86 eV) gas molecules. Bader charge analysis shows that charge transfer is independent of the binding environment. A higher energy barrier for CO when migrating from one optimal site to another suggests that clustering may be avoided by the introduction of multiple CO molecules upon ZnS, while the diffusion energy barrier (DEB) for HF suggests that binding may occur more easily for HF gas upon the ZnS ML. Adsorption of the considered diatomic molecule also results in a significant variation in effective mass and therefore can be used to enhance the carrier mobility of the ZnS ML. Additionally, the calculation of recovery time shows that desirable sensing and desorption performance for CO and HF gas molecules can be achieved at room temperature (300 K).

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Theoretical Study of ZnS Monolayer Adsorption Behavior for CO and HF Gas Molecules

et al. 2022

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“…Particular attention has been given to quantum confinement effects, which result in electronic and optical properties that differ from their bulk counterpart. 1,2 Bulk ZnS has a direct band gap of 3.7 eV, but quantum confinement gives rise to a blue shift in the band gap of nanosized ZnS. 3,4 Al-Douri et al reported a band gap of 3.96 eV for ZnS nanoparticles with a size of 4.6 nm.…”

Section: ■ Introductionmentioning

confidence: 99%

Continuous-Flow Synthesis of Zn_1–xMn_xS Nanoparticles at Ambient Conditions

Borup,

Bjerre-Christensen,

Bertelsen

et al. 2024

Inorg. Chem.

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With its large direct band gap and good chemical stability, ZnS is suitable for many applications, including light-emitting diodes, panel displays, and photodetection. Here, nanoparticles of ZnS are synthesized phase pure under ambient conditions by precipitation in a simple and scalable continuous-flow reactor. Furthermore, different degrees of Zn substitution with Mn have been investigated, Zn1–x Mn x S, with x = 0.05, 0.19, and 0.25 according to X-ray fluorescence measurements. The products are analyzed with multitemperature synchrotron powder X-ray diffraction (PXRD) and X-ray total scattering. The analysis reveals phase-pure synthesis products with the sphalerite structure and crystallite sizes in the range of 3.8–4.7 nm in agreement with scanning transmission electron microscopy. Only Zn0.75Mn0.25S shows traces of Mn3O4, indicating that x = 0.25 is above the substitution limit as the impurity appears. Substitution of Zn with Mn in the nanoparticles is confirmed by energy-dispersive X-ray spectroscopy, as well as an observed decrease in the band gap, decrease in the sphalerite-to-wurtzite phase transition temperature, and increase in the unit cell dimensions with increasing Mn content. Based on the modeling of the PXRD Rietveld refined atomic displacement parameters, the Debye temperature for ZnS and Zn0.95Mn0.05S is determined to be 322 ± 13 and 394 ± 22 K, respectively.

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Strain-Modulated Electronic and Optical Properties of Monolayer and Bilayer CdS: A DFT Study

Chhana

Lalroliana

Tiwari

et al. 2022

J. Electron. Mater.

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Ab initio investigation of non-metal-doped ZnS monolayer

Cited by 10 publications

References 52 publications

Theoretical Study of ZnS Monolayer Adsorption Behavior for CO and HF Gas Molecules

Theoretical Study of ZnS Monolayer Adsorption Behavior for CO and HF Gas Molecules

Continuous-Flow Synthesis of Zn_1–xMn_xS Nanoparticles at Ambient Conditions

Strain-Modulated Electronic and Optical Properties of Monolayer and Bilayer CdS: A DFT Study

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Ab initio investigation of non-metal-doped ZnS monolayer

Cited by 10 publications

References 52 publications

Theoretical Study of ZnS Monolayer Adsorption Behavior for CO and HF Gas Molecules

Theoretical Study of ZnS Monolayer Adsorption Behavior for CO and HF Gas Molecules

Continuous-Flow Synthesis of Zn1–xMnxS Nanoparticles at Ambient Conditions

Strain-Modulated Electronic and Optical Properties of Monolayer and Bilayer CdS: A DFT Study

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Continuous-Flow Synthesis of Zn_1–xMn_xS Nanoparticles at Ambient Conditions