Two-dimensional boron monochalcogenide monolayer for thermoelectric material

Mishra, Pushkar; Singh, Deobrat; Sonvane, Yogesh; Ahuja, Rajeev

doi:10.1039/d0se00004c

Cited by 74 publications

(41 citation statements)

References 55 publications

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“…However, to date, only borophene, 17,18,19 borophane, 20,21,22,23 and boron nitride have been realized experimentally, and, to the best of our knowledge, no other 2D boron compounds have been reported. Nevertheless, a recent theoretical study predicted that 2D BS exists in several stable phases with unique electronic structures, 24 including superconducting, 14 thermoelectric, 25 and hydrogen storage properties. 26 In this paper, we report the preparation of 2D BS nanosheets by physically exfoliating bulk rhombohedral boron monosulfide (r-BS).…”

Section: Introductionmentioning

confidence: 99%

Crystalline boron monosulfide nanosheets with tunable bandgaps

et al. 2021

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Section: Introductionmentioning

confidence: 99%

Crystalline boron monosulfide nanosheets with tunable bandgaps

et al. 2021

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“…Moreover, the theoretical carrier mobility for a better understanding of the electronic conductance of a HG monolayer is calculated by using deformation potential (DP) theory devised by Bardeen and Shockley [52]. The carrier mobility can be calculated by the following relation [53]:…”

Section: A Structural and Electronic Propertiesmentioning

confidence: 99%

“…Our calculated ZT value is higher than most of the 2D material. Previously, the values of ZT were reported as 1.02 for boron monochalcogenide [53], ≈0.38 in CP monolayer [79], ≈0.75 for arsenene monolayer [80], ≈0.78 for antimonene monolayer [80], 0.08 for a single layer of graphene [81], and 0.12 for β-, 0.03 for α-, 0.05 for (6,6,12)-, and 0.17 for γ -graphyne [72,73]. It was also seen that the figure of merit ZT value is more than 5 in nitrogenated holey graphene [82].…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

Optical excitations and thermoelectric properties of two-dimensional holey graphene

2020

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Recently, holey graphene (HG) was synthesized successfully at atomic precision with regard to hole size and shape, which indicates that HG has interesting physical and chemical properties for energy and environmental applications. The shaping of the pores also transforms semimetallic graphene into semiconductor HG, which opens new doors for its use in electronic applications. We investigated systematically the structural, electronic, optical, and thermoelectric properties of HG structure using first-principles calculations. HG was found to have a direct band gap of 0.65 eV (PBE functional) and 0.95 eV (HSE06 functional); the HSE06 functional is in good agreement with experimental results. For the optical properties, we used single-shot G 0 W 0 calculations by solving the Bethe-Salpeter equation to determine the intralayer excitonic effects. From the absorption spectrum, we obtained an optical gap of 1.28 eV and a weak excitonic binding energy of 80 meV. We found large values of thermopower of 1662.59 μV/K and a better electronic figure of merit, ZT e , of 1.13 from the investigated thermoelectric properties. Our investigations exhibit strong and broad optical absorption in the visible light region, which makes monolayer HG a promising candidate for optoelectronic and thermoelectric applications.

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“…These restrictions have led researchers to produce highly sensitive gas sensors that can operate at room temperature. For this regard, 2D layered materials of graphene [ 10 , 11 ], other monoelemental materials such as phosphorene [ 12 ], silicene [ 13 ], germanene [ 14 ], antimonene [ 15 ], indiene [ 16 ], arsenene [ 17 ], etc., transition metal dichalcogenides (TMDs) [ 18 , 19 , 20 ], MXenes, and other layered materials [ 21 , 22 , 23 ] have received significant attention. These predicted layered materials displayed extraordinary electrical, optical, photocatalysts, thermoelectric, and magnetic properties at single as well as multi-layer levels which have been integrated into gas detection devices.…”

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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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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Two-dimensional boron monochalcogenide monolayer for thermoelectric material

Abstract: We have investigated the electronic structure, vibrational and transport properties of boron chalcogenide BX (X = S, Se, Te) materials, which may have potential applications in high-performance thermoelectric devices.

Cited by 74 publications

References 55 publications

Crystalline boron monosulfide nanosheets with tunable bandgaps

Crystalline boron monosulfide nanosheets with tunable bandgaps

Optical excitations and thermoelectric properties of two-dimensional holey graphene

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

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