Enhanced performance of a promising Au/TMDC heterostructure composed of MoTe2 nanosheets decorated with Au5 clusters: A DFT study DOI
Esmail Vessally, Rovnag Rzayev, Bayan Azizi

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1242, P. 114933 - 114933

Published: Nov. 4, 2024

Language: Английский

Ru-Doped MoS2 Monolayer for Exhaled Breath Detection on Early Lung Cancer Diagnosis: A First-Principles Investigation DOI Creative Commons
Xiaoqi Chen, Qianqian Wan

ACS Omega, Journal Year: 2024, Volume and Issue: 9(12), P. 13951 - 13959

Published: March 15, 2024

Nanosensor-based patient exhaled breath detection is a practical and effective way to detect lung cancer early. In this paper, Ru-doped MoS2 monolayer (Ru-MoS2) proposed as promising novel biosensor based on first-principles theory for the of three typical early stage volatile organic compounds, namely, C3H4O, C3H6O, C5H8. Replacement S atom in with Ru dopant form stable Ru-MoS2 binding energy −4.78 eV further demonstrated by thermostability chemical stability analysis well improving adsorption performance system VOCs. The configuration structures, properties, electronic behavior are investigated electron deformation density states gain comprehensive understanding physicochemical properties sensing material. results show that energies C5H8 3.42, −1.53, −2.80 eV, respectively, all which chemisorption excellent performance. sensitivities VOCs could be up 1.09, 140.50, 5.90, band structure work function elucidate mechanism resistive gas sensor. type concentration these breaths may reflect changes patient's physiological biochemical status serve probe diagnosis cancer. provide guidance researchers explore applications sensors.

Language: Английский

Citations

7
Adsorption of CO and SO2 on SnS monolayer doped with transition metal oxides (TiO2, CuO, and NiO): A DFT study DOI

Lin Liu,

Yutai Li, Xingliang Jiang

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 181, P. 108644 - 108644

Published: June 24, 2024

Language: Английский

Citations

6
Tuning phosphorene and MoS2 2D materials for detecting volatile organic compounds associated with respiratory diseases DOI Creative Commons
Alaa Allosh, Calin-Andrei Pantis-Simut, Nicolae Filipoiu

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(3), P. 1803 - 1812

Published: Jan. 1, 2024

The multi-channel device using phosphorene and MoS 2 as active layers identifies specific biomarkers associated with respiratory diseases. It relies on matching a conductance pattern of an unknown specimen to the reference ones, calculated by DFT.

Language: Английский

Citations

4
Adsorption performance and fitting of thermal runaway gases in power batteries on CuO-doped SnS monolayer: A DFT study DOI

Jinjie Wang,

Xiyang Zhong, Yuan Zhang

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2024, Volume and Issue: 698, P. 134584 - 134584

Published: June 22, 2024

Language: Английский

Citations

4
Recent Progress on Perovskite Materials for VOC Gas Sensing DOI
Paulomi Singh, Nitin Bansal, Sutapa Dey

et al.

Langmuir, Journal Year: 2024, Volume and Issue: 40(42), P. 21931 - 21956

Published: Oct. 8, 2024

Volatile organic compound (VOC) gases are highly hazardous to human health, and their presence in the breath plays an indispensable role for early diagnosis of various diseases (cancer, renal failure, etc.). In recent times, perovskite materials have shown notable performance detection VOC with high accuracy, fast response, recovery time, selectivity, sensitivity, owing unique crystallographic structures excellent optoelectronic properties. this Review, we look at reports on perovskite-based sensors sensing toward gases. Here, focus mechanisms two types materials, metal halide oxide perovskites, explain differences crystal structures. We also discuss common preparation methods used by researchers synthesis these materials. Further, elucidate important factors influencing sensors, such as doping, defects, morphology, temperature, humidity, light. conclude future prospects challenges related

Language: Английский

Citations

4
DFT study on Al/Sn-decorated arsenene: chemical bonding and adsorption of hexanal DOI Creative Commons
Iltaf Muhammad, Muhammad Mushtaq,

Zhang Leilei

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(12), P. 8938 - 8947

Published: Jan. 1, 2025

COHP (left) and ELF (right) analysis for single Al-atom decorated arsenene (Al–As).

Language: Английский

Citations

0
Metal-ligand transport and optical properties of metal sulfide heterostructure: A density functional theory study DOI Creative Commons
David O. Idisi,

Evans M. Benecha,

Edson L. Meyer

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 182, P. 108704 - 108704

Published: July 13, 2024

The use of metal sulfides for organic photovoltaics has been a widely studied topic in recent years. current study reports on the impact aniline and piperidine ligands transport optical properties SnS/CoS heterostructure, using first principles density functional theory approach. charge transfer possess an electropositive electronegative feature both ligands, respectively. This behaviour is consistent with metal-to-ligand properties. SnS/ligand/CoS retain its plasmonic transitions ligand types, corresponding damping effect absorption, which suggests interfacial transfer-type interactions. Also, increased states types observed, implying availability unoccupied electronic transport. These results ligand-incorporated suggest potential future improved transfers solar cells.

Language: Английский

Citations

2
New insights into visible light active SnS semiconductor for the elimination of methylene blue: RSM and DFT approaches DOI
Ladan Mohammadi, Zahra Khodadadi, Reza Fazaeli

et al.

Materials Chemistry and Physics, Journal Year: 2023, Volume and Issue: 313, P. 128770 - 128770

Published: Dec. 6, 2023

Language: Английский

Citations

2
Enhanced performance of a promising Au/TMDC heterostructure composed of MoTe2 nanosheets decorated with Au5 clusters: A DFT study DOI
Esmail Vessally, Rovnag Rzayev, Bayan Azizi

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1242, P. 114933 - 114933

Published: Nov. 4, 2024

Language: Английский

Citations

0