Reducing the contact resistance is one of the major challenges in developing transistors based on two-dimensional materials. In this study, we perform first-principles quantum-transport calculations by adopting a novel type of partially sulfur-replaced edge contact metal/WSX/WS in order to lower the Schottky barrier height and in turn reduce the contact resistance. Here, the sulfur replacements produce a segment of the metamaterial WSX (X = P, As, F, and Cl), using group V or halogen atoms to substitute sulfur atoms on one side of a WS monolayer. We further compare the effects of such sulfur replacements on the interface metallization and bonding. Such WSX-buffered contacts exhibit contact resistances as low as 142 and 173 Ω·μm for the p-type Pt/WSP/WS and n-type Ti/WSCl/WS edge contacts, respectively. Moreover, ab initio molecular dynamics is employed to observe a stable standalone WSX monolayer at room temperature.
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http://dx.doi.org/10.1021/acsomega.2c08275 | DOI Listing |
J Agric Food Chem
December 2024
State Key Laboratory Breeding Base of Green Pesticide and Agricultural Bioengineering, Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Guizhou University, Huaxi District, Guiyang 550025, China.
Thiazole and isothiazole are types of five-membered heterocycles that contain both sulfur and nitrogen atoms. They have gained attention in the field of green pesticide research due to their low toxicity, strong biological activity, and ability to undergo diverse structural modifications. By incorporating thiazole and isothiazole groups into various compounds, researchers have been able to create a wide range of pesticides with broad-spectrum effectiveness.
View Article and Find Full Text PDFLangmuir
December 2024
School of Materials, Sun Yat-sen University, Shenzhen 518107, China.
Hydrogen sulfide (HS), carbonyl sulfide (COS), and dimethyl sulfide (DMS) are the primary sulfur compounds found in seawater, which cause pitting corrosion on the oxide passivation film of titanium, known as "the marine metals". In this study, density functional theory (DFT) was used to analyze the adsorption and surface electronic properties of these three small molecules on the anatase TiO(101) surface. The analysis was conducted through adsorption energy, work function, Mulliken charge population, and density of states (DOS).
View Article and Find Full Text PDFData Brief
December 2024
University of Zagreb, Faculty of Mining, Geology and Petroleum Engineering, Pierottijeva 6, HR-10000 Zagreb, Croatia.
Large and complex karst catchments, like the one in Southern Dalmatia (Croatia) and Western Herzegovina (Bosnia and Herzegovina), are fragile environments requiring careful protection and sustainable water resources management. Understanding the processes that influence karst aquifer water chemistry is essential for the effective protection of water quality and quantity, ensuring sustainable resource availability and minimizing vulnerability to contamination. A hydrogeochemical dataset comprising over 30 groundwater (springs) and surface water samples, was collected in this cross-border catchment area from September 2013 to September 2020, accounting for seasonal variations.
View Article and Find Full Text PDFACS Nano
December 2024
College of Energy, Soochow Institute for Energy and Materials Innovations, Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies, Soochow University, Suzhou 215006, China.
The adsorption-conversion paradigm of polysulfides during the sulfur reduction reaction (SRR) is appealing to tackle the shuttle effect in Li-S batteries, especially based upon atomically dispersed electrocatalysts. However, mechanistic insights into such catalytic systems remain ambiguous, limiting the understanding of sulfur electrochemistry and retarding the rational design of available catalysts. Herein, we systematically explore the polysulfide adsorption-conversion essence via a geminal-atom model system to understand the catalyst roles toward an expedited SRR.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
December 2024
State Key Laboratory of Chemo/Bio-Sensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha, 410082, Hunan, China.
Mimicking natural enzymes through artificial enzyme engineering represents a powerful strategy to fine-tune the performance of photocatalysts, while the manipulation of electron transfer systems through atomic precision control is challenging. Herein, we reported a series of covalent organic frameworks (COFs) based on progressively oxidized phenothiazine (PTH) core as the platform for emulating Coenzyme Q, achieved through meticulous stepwise adjustments of their redox states. Compared to the original PTH-S-COF, the COFs with incrementally oxidized sulfur sites exhibited enhanced charge transfer efficiencies, facilitating efficient electron donation to O and thereby providing a favorable pathway for HO synthesis.
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