An emerging Janus MoSeTe material for potential applications in optoelectronic devices

Yang, Xiaoyong; Singh, Deobrat; Xu, Zhitong; Wang, Ziwei; Ahuja, Rajeev

doi:10.1039/c9tc03936h

Cited by 93 publications

(52 citation statements)

References 60 publications

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“…The new family of 2D materials named Janus transition metal chalcogenides (TMDs) monolayer has been recently synthesized [ 32 , 33 ]. Due to the asymmetry sandwich combinations (i.e., X-M-Y, where M = transition element, X, Y = chalcogen atoms but X ≠ Y) of Janus TMDs monolayer have very interesting physical and chemical properties [ 34 , 35 , 36 , 37 , 38 , 39 ]. Additionally, due to the quite different atomic radius and electronegativities of X and Y atoms, the charge distributions of the layer X-M and M-Y in Janus monolayer are significantly different [ 34 , 35 , 40 ].…”

Section: Introductionmentioning

confidence: 99%

“…Due to the asymmetry sandwich combinations (i.e., X-M-Y, where M = transition element, X, Y = chalcogen atoms but X ≠ Y) of Janus TMDs monolayer have very interesting physical and chemical properties [ 34 , 35 , 36 , 37 , 38 , 39 ]. Additionally, due to the quite different atomic radius and electronegativities of X and Y atoms, the charge distributions of the layer X-M and M-Y in Janus monolayer are significantly different [ 34 , 35 , 40 ]. As a consequence, Janus MXY monolayer generates interior electric fields transverse to the surface [ 41 ].…”

Section: Introductionmentioning

confidence: 99%

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Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Singh

Ahuja

2020

Nanomaterials

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Recently, a new family of the Janus NbSeTe monolayer has exciting development prospects for two-dimensional (2D) asymmetric layered materials that demonstrate outstanding properties for high-performance nanoelectronics and optoelectronics applications. Motivated by the fascinating properties of the Janus monolayer, we have studied the gas sensing properties of the Janus NbSeTe monolayer for CO, CO2, NO, NO2, H2S, and SO2 gas molecules using first-principles calculations that will have eminent application in the field of personal security, protection of the environment, and various other industries. We have calculated the adsorption energies and sensing height from the Janus NbSeTe monolayer surface to the gas molecules to detect the binding strength for these considered toxic gases. In addition, considerable charge transfer between Janus monolayer and gas molecules were calculated to confirm the detection of toxic gases. Due to the presence of asymmetric structures of the Janus NbSeTe monolayer, the projected density of states, charge transfer, binding strength, and transport properties displayed distinct behavior when these toxic gases absorbed at Se- and Te-sites of the Janus monolayer. Based on the ultra-low recovery time in the order of μs for NO and NO2 and ps for CO, CO2, H2S, and SO2 gas molecules in the visible region at room temperature suggest that the Janus monolayer as a better candidate for reusable sensors for gas sensing materials. From the transport properties, it can be observed that there is a significant variation of I−V characteristics and sensitivity of the Janus NbSeTe monolayer before and after adsorbing gas molecules demonstrates the feasibility of NbSeTe material that makes it an ideal material for a high-sensitivity gas sensor.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Singh

Ahuja

2020

Nanomaterials

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“…The dispersion energy correction was considered using the DFT-D3 method by Grimme et al 55 , 56 In addition, many previous studies have reported that the spin–orbit coupling (SOC) interaction plays an important role in the 2D TMD monolayers. 39 , 57 − 59 Hence, we have included the spin–orbit coupling (SOC) interaction in the calculations. 60 …”

Section: Computational Detailsmentioning

confidence: 99%

Computational Study of Janus Transition Metal Dichalcogenide Monolayers for Acetone Gas Sensing

Yeh

2020

ACS Omega

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Recently, Janus two-dimensional (2D) transition metal dichalcogenides (TMDs) have been widely investigated and have provided exciting prospects in many fields such as photoelectric materials, photocatalysis, and gas sensors. In this study, we performed density functional theory (DFT) calculations to study the sensitivity of four volatile organic compounds (VOCs), including acetone, methanol, ethanol, and formyl aldehyde, over pristine 2D TMDs and 2D Janus TMD monolayers. We found that MoS 2 , Janus MoSSe, and Janus MoSTe demonstrated greater sensitivity toward acetone than other VOCs. Furthermore, the band gap values of the Janus MoSSe and Janus MoSTe monolayers dramatically changed after acetone adsorption on their sulfur layers, which was quite larger than the band gap change after acetone adsorption on the MoS 2 monolayer. This result also leads to the extremely large conductivity change of Janus MoSSe and Janus MoSTe after sensing acetone. Hence, Janus MoSSe and Janus MoSTe monolayers show much higher sensitivity toward acetone in comparison with the pristine MoS 2 monolayer. Finally, our finding indicates that Janus MoSSe and Janus MoSTe monolayers can be proposed as ultrahigh-sensitivity 2D TMD materials for acetone sensors.

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“…12(d-f)) in the IR region of the spectrum for all the stretched penta-MP 2 compounds suggest that these compounds will not absorb much heat, and they can be used as good hot mirrors for application in heat control, environmental protection, coatings, etc. [83][84][85] For the sake of completeness, we also calculated the optical properties of the penta-MP 2 (M ¼ Ni, Pd and Pt) monolayers without strain, as presented in Fig. S8 (ESI †), for comparison.…”

Section: Nanoscale Advances Papermentioning

confidence: 99%

Strain-induced band modulation and excellent stability, transport and optical properties of penta-MP₂ (M = Ni, Pd, and Pt) monolayers

Kumar

Roy

2020

Nanoscale Adv.

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An emerging Janus MoSeTe material for potential applications in optoelectronic devices

Cited by 93 publications

References 60 publications

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Computational Study of Janus Transition Metal Dichalcogenide Monolayers for Acetone Gas Sensing

Strain-induced band modulation and excellent stability, transport and optical properties of penta-MP₂ (M = Ni, Pd, and Pt) monolayers

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An emerging Janus MoSeTe material for potential applications in optoelectronic devices

Cited by 93 publications

References 60 publications

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Computational Study of Janus Transition Metal Dichalcogenide Monolayers for Acetone Gas Sensing

Strain-induced band modulation and excellent stability, transport and optical properties of penta-MP2 (M = Ni, Pd, and Pt) monolayers

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Product

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Strain-induced band modulation and excellent stability, transport and optical properties of penta-MP₂ (M = Ni, Pd, and Pt) monolayers