First-Principles Study on Direct Z-Scheme SnC/SnS2 Heterostructures for Photocatalytic Water Splitting DOI Creative Commons

Sisi Zhou,

Yuliang Mao

Chemistry, Journal Year: 2025, Volume and Issue: 7(3), P. 76 - 76

Published: May 4, 2025

Direct Z-scheme heterojunctions are known for their unique carrier mobility mechanism, which significantly improves photocatalytic water splitting efficiency. In this study, we use first-principles simulations to determine the stability, electrical, and properties of a SnC/SnS2 heterojunction. Analyses projected energy band state density demonstrate that heterojunction exhibits an indirect gap 0.80 eV type-II alignment. Analysis its work function shows has built-in electric field pointing from SnC monolayer SnS2 monolayer. The edge position differential charge indicate heterostructure mechanism. Furthermore, excellent visible-light absorption high solar-to-hydrogen efficiency 32.8%. It is found light can be effectively tuned by biaxial strain. These results fabricated significant photocatalysis potential.

Language: Английский

Theoretical Modeling of Direct Z-Scheme B,F-Doped g-C3N4/CoN4 Composites for Promoting Photocatalytic Water Splitting Reaction DOI

Dhilshada. V. N,

Mausumi Chattopadhyaya

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: March 7, 2025

Language: Английский

Citations

1
Density Functional Theoretical Method for Modelling Cobalt‐Doped g‐C3N4 Sensor for Detecting Acetone, Ethanol, and Aniline — Cancer Biomarkers DOI

Sneha Mohanan K,

Dhilshada. V. N,

Mausumi Chattopadhyaya

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(15)

Published: April 1, 2025

Abstract Using DFT calculations, we investigated the sensitivity of lung cancer biomarkers, such as acetone, ethanol, and aniline — on pristine Cobalt (Co)‐doped g‐C 3 N 4 systems. The adsorption energy calculations reveal that these biomarkers undergo chemisorption , resulting in long recovery times, which restricts suitability a sensor. Alternatively, band gap Co‐g‐C (0.98 eV) is lower than (1.33 eV), increases conductivity (5.11 × 10⁻⁹ S/m) compared to (5.714 10⁻¹ 2 – suggesting obvious selective toward biomarkers. Our results indicate acetone adsorbs surface via process, undergoes physisorption, ethanol exhibits an intermediate behavior. Recovery time analysis revealed (0.09 s) (3.64 can be recovered quickly at 398 K, further accelerates under UV irradiation 298 K. These predict, superior sensor for biomarker due its physisorption behavior, time, higher conductivity, significant change work function. state‐of‐the‐art promising reusable detecting exhaled breath hitherto unknown date.

Language: Английский

Citations

0
First-Principles Study on Direct Z-Scheme SnC/SnS2 Heterostructures for Photocatalytic Water Splitting DOI Creative Commons

Sisi Zhou,

Yuliang Mao

Chemistry, Journal Year: 2025, Volume and Issue: 7(3), P. 76 - 76

Published: May 4, 2025

Direct Z-scheme heterojunctions are known for their unique carrier mobility mechanism, which significantly improves photocatalytic water splitting efficiency. In this study, we use first-principles simulations to determine the stability, electrical, and properties of a SnC/SnS2 heterojunction. Analyses projected energy band state density demonstrate that heterojunction exhibits an indirect gap 0.80 eV type-II alignment. Analysis its work function shows has built-in electric field pointing from SnC monolayer SnS2 monolayer. The edge position differential charge indicate heterostructure mechanism. Furthermore, excellent visible-light absorption high solar-to-hydrogen efficiency 32.8%. It is found light can be effectively tuned by biaxial strain. These results fabricated significant photocatalysis potential.

Language: Английский

Citations

0