Transport properties of Na-decorated borophene under CO/CO2 adsorption

Arefi, Vali; Horri, Ashkan; Tavakoli, Mohammad Bagher

doi:10.1016/j.comptc.2021.113159

Cited by 15 publications

(2 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Because Na-decorated borophene monolayers are sensitive to CO and CO 2 , sensors that utilize these materials to detect these gases in the environment are feasible. 85 DFT calculations were performed to estimate the adsorption energies of several gases on the borophene/MoS 2 heterostructure. 86 The other four compounds (except CO 2 ) bind with borophene.…”

Section: Sensing Applicationsmentioning

confidence: 99%

Borophene as a rising star in materials chemistry: synthesis, properties and applications in analytical science and energy devices

2022

View full text Add to dashboard Cite

show abstract

Section: Sensing Applicationsmentioning

confidence: 99%

Borophene as a rising star in materials chemistry: synthesis, properties and applications in analytical science and energy devices

2022

View full text Add to dashboard Cite

show abstract

“…In addition, Kumar [24] explored the structural parameters and gas adsorption properties of CO, NO, CO 2 , NO 2 , and NH 3 gas molecules adsorbed over transition metal atom embedded borophene sheets and found that gas adsorption could be enhanced by embedding transition metal atoms into borophene sheets. Furthermore, the effects of sodium-decorated borophene on the adsorption of CO and CO 2 molecules were determined [25], and they found that Na-decorated borophene monolayers could be used as sensors to detect CO and CO 2 molecules in the atmosphere. erefore, it is important to investigate the effects of dopants on the gas molecule adsorption properties of borophene sheets.…”

Section: Introductionmentioning

confidence: 99%

A First-Principles Study of Gas Molecule Adsorption on Carbon-, Nitrogen-, and Oxygen-Doped Two-Dimensional Borophene

Qin

Yan

et al. 2021

Advances in Condensed Matter Physics

View full text Add to dashboard Cite

A first-principles study was performed to investigate the adsorption properties of gas molecules (CO, CO2, NO, and NO2) on carbon- (C-), nitrogen- (N-), and oxygen-doped (O) borophene. The adsorption energies, adsorption configurations, Mulliken charge population, surface work functions, and density of states (DOS) of the most stable doped borophene/gas-molecule configurations were calculated, and the interaction mechanisms between the gas molecules and the doped borophene were further analyzed. The results indicated that most of the gas molecules exhibited strong chemisorption at the VB site (the center of valley bottom B–B bond) of the doped borophene (compared to pristine borophene). Electronic property analysis of the C-doped borophene/CO2 and the NO2 adsorption system revealed that there were numerous charge transfers from the C-doped borophene to the CO2 and NO2 molecules. This indicated that C-doped borophene was an electron donor, and the CO2 and NO2 molecules served as electron acceptors. In contrast to variations in the adsorption energies, electronic properties, and surface work functions of the different gas, C-, N-, and O-doped borophene adsorption systems, we concluded that the C-, N-, and O-doped borophene materials will improve the sensitivity of CO, CO2, and NO2 molecule; this improvement of adsorption properties indicated that C-, N-, and O-doped borophene materials are excellent candidates for surface work functions transistor to detect gas molecules.

show abstract