First-principles study of highly sensitive graphene/hexagonal boron nitride heterostructures for application in toxic gas-sensing devices

Phung, Viet Bac T.; Pham, Ba Lich; Duy, Nguyen Vo Anh; Dang, Minh Triet; Tran, Thi Nhan; Tran, Quang-Huy; Luong, Thi Theu; Dinh, Van An

doi:10.1039/d3ra08017j

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2024

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Cited by 4 publications

References 59 publications

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Role of carbon substitutional and vacancy in tailoring the H2 adsorption energy over a hexagonal boron nitride monolayer: an ab initio study

Ghosh,

Nath,

Moshat

et al. 2024

J Mater Sci

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The effect of the substitutional and vacancy type defects on the H2 adsorption energy over a monolayer hexagonal boron nitride (h-BN) substrate has been studied by using the van der Waals density functional theory calculations. Carbon doping at the boron site or formation of boron vacancy can be an effective way to increase the adsorption energy value of a pristine h-BN substrate. The repulsive lateral interaction present in between the two H2 molecules plays a vital role in case of multiple H2 molecule adsorption over the substrate. Also, the carbon cluster formation during doping can have a favorable effect in the overall storage capacity of the h-BN substrate.

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Role of carbon substitutional and vacancy in tailoring the H2 adsorption energy over a hexagonal boron nitride monolayer: an ab initio study

Ghosh,

Nath,

Moshat

et al. 2024

J Mater Sci

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show abstract

Electro-Optical Sensors Based on Two-Dimensional C3N2 Structures for Non-Invasive Gastric Cancer Detection: A First-Principles Study

Majidi

2024

Chinese Journal of Physics

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Enhanced Optoelectronic Traits of Monolayer h-BAs for Augmented NO_x (NO and NO₂) Gas Sensing

Ranjan,

Mishra,

Kumar

et al. 2024

IEEE Sensors J.

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First-principles study of highly sensitive graphene/hexagonal boron nitride heterostructures for application in toxic gas-sensing devices

Abstract: Density Functional Theory (DFT) was employed to investigate the sensitivity and selectivity of graphene/h-BN heterostructures for application in toxic gas sensing devices.

Cited by 4 publications

References 59 publications

Role of carbon substitutional and vacancy in tailoring the H2 adsorption energy over a hexagonal boron nitride monolayer: an ab initio study

Role of carbon substitutional and vacancy in tailoring the H2 adsorption energy over a hexagonal boron nitride monolayer: an ab initio study

Electro-Optical Sensors Based on Two-Dimensional C3N2 Structures for Non-Invasive Gastric Cancer Detection: A First-Principles Study

Enhanced Optoelectronic Traits of Monolayer h-BAs for Augmented NO_x (NO and NO₂) Gas Sensing

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First-principles study of highly sensitive graphene/hexagonal boron nitride heterostructures for application in toxic gas-sensing devices

Abstract: Density Functional Theory (DFT) was employed to investigate the sensitivity and selectivity of graphene/h-BN heterostructures for application in toxic gas sensing devices.

Cited by 4 publications

References 59 publications

Role of carbon substitutional and vacancy in tailoring the H2 adsorption energy over a hexagonal boron nitride monolayer: an ab initio study

Role of carbon substitutional and vacancy in tailoring the H2 adsorption energy over a hexagonal boron nitride monolayer: an ab initio study

Electro-Optical Sensors Based on Two-Dimensional C3N2 Structures for Non-Invasive Gastric Cancer Detection: A First-Principles Study

Enhanced Optoelectronic Traits of Monolayer h-BAs for Augmented NOx (NO and NO2) Gas Sensing

Contact Info

Product

Resources

About

Enhanced Optoelectronic Traits of Monolayer h-BAs for Augmented NO_x (NO and NO₂) Gas Sensing