Tunable electronic and optical properties of BAs/InS heterojunction based on first-principles calculations DOI
Qianli Ma, Lei Ni, Li Duan

et al.

Journal of Physics Condensed Matter, Journal Year: 2024, Volume and Issue: 37(4), P. 045301 - 045301

Published: Oct. 23, 2024

Abstract The geometric structure, electronic properties, and optical characteristics of BAs/InS heterostructures are investigated in the present study through first-principles calculations Density Functional Theory. analysis shows that H1-stacking with an interlayer distance 3.6 Å have excellent stability compared monolayer materials. Furthermore, this heterostructure is classified as a Type-II heterostructure, which promotes formation photo-generated electron-hole pairs. band alignment, direction magnitude transfer can be fine-tuned by applying external electric field stress, also induce transition from to Type-I behavior, indirect bandgap direct occurs. Moreover, absorption coefficient moderately enhanced adjusted fields stress. These findings suggest potential applications photoelectric detectors laser technology.

Language: Английский

Theoretical prediction of metal-doped high C/N-ratio C N3 (x=7, 10, 13, 19) as single-atom catalysts for CO2RR DOI

Haoyang Qiu,

Huohai Yang,

Qigang Chen

et al.

Molecular Catalysis, Journal Year: 2025, Volume and Issue: 573, P. 114808 - 114808

Published: Jan. 11, 2025

Language: Английский

Citations

0
Highly selective conversion of NO to NO3—through radical modulation over UiO-66-67-NH2 S-scheme heterojunction DOI
Ping Tan, Zhuo Wang,

Zhen Mao

et al.

Journal of Hazardous Materials, Journal Year: 2025, Volume and Issue: 493, P. 138356 - 138356

Published: April 23, 2025

Language: Английский

Citations

0
Theoretical investigation on gas sensing characteristics of 3d transition metal atom doped C9N7 for toxic gases (CO, NO, NO2, and SO2) DOI

Huohai Yang,

Qiran Zheng,

Haotian Tan

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2024, Volume and Issue: 699, P. 134681 - 134681

Published: July 1, 2024

Language: Английский

Citations

2
Direct Z-scheme AlAs/InS heterojunction: a promising photocatalyst for water splitting DOI
Qianli Ma, Lei Ni, Li Duan

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: unknown, P. 105501 - 105501

Published: Nov. 1, 2024

Language: Английский

Citations

2
Tailoring the Charge Transfer‐Driven Oxidation in van der Waals Ferroelectric NbOI2 Through Hetero‐Interface Engineering DOI
Rui Wang, Xiaohong Yuan, Shen Lin

et al.

Advanced Functional Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 21, 2024

Abstract 2D transition metal halide oxides (TMHOs) have attracted much interest due to their intriguing ferroelectrics and excellent nonlinear optics, however, susceptibility oxidation makes basic research practical application a challenge. Therefore, it is crucial understand the mechanism explore effective strategies for protection. Here, taking van der Waals (vdWs) ferroelectric NbOI 2 as an example, mechanisms tuning behaviors of its heterostructures by variety in situ experiments first‐principles calculations are discovered. The ambient‐pressure X‐ray photoelectron spectra reveal self‐limiting isolated , driven spontaneously formed iodine vacancies that react with oxygen molecules lower formation adsorption energies. For Fermi level (such WSe ) than state V I @NbOI (NbOI rich I‐vacancies), charge transfer from drives continuous complete flakes. Moreover, higher graphene) can weaken . By linking energy band structures behavior, work offers new air‐sensitive materials strategy improving chemical stability.

Language: Английский

Citations

0
Tunable electronic and optical properties of BAs/InS heterojunction based on first-principles calculations DOI
Qianli Ma, Lei Ni, Li Duan

et al.

Journal of Physics Condensed Matter, Journal Year: 2024, Volume and Issue: 37(4), P. 045301 - 045301

Published: Oct. 23, 2024

Abstract The geometric structure, electronic properties, and optical characteristics of BAs/InS heterostructures are investigated in the present study through first-principles calculations Density Functional Theory. analysis shows that H1-stacking with an interlayer distance 3.6 Å have excellent stability compared monolayer materials. Furthermore, this heterostructure is classified as a Type-II heterostructure, which promotes formation photo-generated electron-hole pairs. band alignment, direction magnitude transfer can be fine-tuned by applying external electric field stress, also induce transition from to Type-I behavior, indirect bandgap direct occurs. Moreover, absorption coefficient moderately enhanced adjusted fields stress. These findings suggest potential applications photoelectric detectors laser technology.

Language: Английский

Citations

0