A DFT investigation of an InP bilayer: A potential gas sensor with promising adsorption and optical response

Alaarage, Warood Kream; Nasria, Abbas H. Abo; Alkhayatt, Adel H. Omran

doi:10.1016/j.comptc.2023.114223

Cited by 10 publications

(2 citation statements)

References 82 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The remarkable properties of graphene and its derivatives open up promising avenues in various fields, including optoelectronic devices, catalysts, photocatalysis, transistors, nanoelectromechanical devices, nanoscale devices, gas sensors, and photodetectors. 11–20 In addition, the research on the gas response in 2D nanomaterials like C 3 N, 21 InN, 22 GaN, 23 TI 2 O, 24 AlN, 25–27 SiGe, 28 BN, 29–31 GaS, GaSe, 32 silicene, 33 SnSe, 34 BNNTs, 35 InP, 36 and borospherene 37,38 has been developed in recent decades.…”

Section: Introductionmentioning

confidence: 99%

Investigation of the electronic and optical properties of bilayer CdS as a gas sensor: first-principles calculations

Alaarage,

Abo Nasria,

Hussein

et al. 2024

RSC Adv.

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

Investigation of the electronic and optical properties of bilayer CdS as a gas sensor: first-principles calculations

Alaarage,

Abo Nasria,

Hussein

et al. 2024

RSC Adv.

Self Cite

View full text Add to dashboard Cite

show abstract

“…This progress in technology can be attributed to the Moore Act, introduced by Gordon Moore, one of the founders of Intel, in 1965 [8,9]. Moore observed that the number of transistors on a processor chip doubles approximately every two years, while the chip price remains the same [10,11]. This observation prompted Intel to integrate silicon (Si) with integrated circuits, igniting a technological revolution worldwide.…”

mentioning

confidence: 99%

The electronic structure, optical properties, and phonon transport of a VBi monolayer in the rock-salt phase using the first-principles method

2023

Basrah Researches Sciences

View full text Add to dashboard Cite

The structural, electric, and optical characteristics of the rock salt (RS) VBi monolayer are studied, together with the phonon transport, using first-principles simulations based on density functional theory (DFT). In addition to its unique electronic properties, the (RS) VBi monolayer also displayed a broad absorption spectrum ranging from visible light to the ultraviolet region. Furthermore, its convergent phonon scattering rate was found to be reduced. These findings highlight the potential of further theoretical and experimental investigations into the electronic structure, optical characteristics of the VBi monolayer. The experimental outcomes have shown that the monolayer of (RS) VBi possesses the characteristic of being a half-metal. In the case of the spin-up configuration, the material exhibited metallic properties as the energy levels intersected the Fermi level. On the other hand, for the spin-down configuration, a gap in energy appeared on both sides of the Fermi level, resulting in the formation of a semiconductor. This is indicated by the presence of a gap between the conduction band and the valence band, with the total energy gap of the compound being determined by the combined magnitude of both gaps. The specific energy gap of the (RS) VBi monolayer was measured to be 0.55 eV, which is half the size of a typical metal's energy gap (0.3 eV). Moreover, the (RS) VBi monolayer exhibited a magnetic moment per unit cell equivalent to 2µB, demonstrating a strong polarization at the Fermi level due to its half-metal nature.

show abstract

Methylamine (CH3NH2) dehydrogenase by pristine BN nanotube for H2 storage application: A DFT study

Anqi,

Flores Tapia,

Abbood

et al. 2024

Computational and Theoretical Chemistry

View full text Add to dashboard Cite

A DFT investigation of an InP bilayer: A potential gas sensor with promising adsorption and optical response

Cited by 10 publications

References 82 publications

Investigation of the electronic and optical properties of bilayer CdS as a gas sensor: first-principles calculations

Investigation of the electronic and optical properties of bilayer CdS as a gas sensor: first-principles calculations

The electronic structure, optical properties, and phonon transport of a VBi monolayer in the rock-salt phase using the first-principles method

Methylamine (CH3NH2) dehydrogenase by pristine BN nanotube for H2 storage application: A DFT study

Contact Info

Product

Resources

About