We report first-principles calculations on the structural, mechanical, and electronic properties of O molecule adsorption on different graphenes (including pristine graphene (G-O), N(nitrogen)/B(boron)-doped graphene (G-N/B-O), and defective graphene (G-D-O)) under equibiaxial strain. Our calculation results reveal that G-D-O possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G-O and G-D-O exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.
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http://dx.doi.org/10.3390/ma13214945 | DOI Listing |
Molecules
January 2025
Information Materials and Intelligent Sensing Laboratory of Anhui Province, Anhui University, Hefei 230601, China.
Carbon-based nanomaterials with excellent electrical and optical properties are highly sought after for a plethora of hybrid applications, ranging from advanced sustainable energy storage devices to opto-electronic components. In this contribution, we examine in detail the dependence of electrical conductivity and the ultrafast optical nonlinearity of graphene oxide (GO) films on their degrees of reduction, as well as the link between the two properties. The GO films were first synthesized through the vacuum filtration method and then reduced partially and controllably by way of femtosecond laser direct writing with varying power doses.
View Article and Find Full Text PDFHeliyon
January 2025
Department of Solid State Engineering, University of Chemistry and Technology Prague, 166 28 Prague, Czech Republic.
Here, we present surface analysis and biocompatibility evaluation of novel composite material based on graphene oxide traded as BioHastalex. The pristine material's surface morphology and surface chemistry were examined by various analytical methods. The BioHastalex with a thin silver layer was subsequently heat treated and characterized, the impact on the material surface wettability and morphology was evaluated.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos, Brazil.
In this work, the stability, aromaticity and radical character of pristine and eleven BN-doped armchair 5 and zigzag 5, 6, and 7 periacenes, were chosen for studying the effect of different doping schemes to stabilize the periacene, and to direct the open-shell density into specific regions of the PAH sheets. Ab initio multireference methods and different DFT functionals were used to analyze the singlet triplet (ST) energy. Moreover, a range of descriptors were used to characterize the open-shell character and aromaticity of the different doped structures.
View Article and Find Full Text PDFSoft Matter
January 2025
Department of Chemistry, University of Connecticut, Storrs, Connecticut, USA.
This study introduces a method for synthesizing electrically conductive hydrogels by incorporating a self-assembled, percolating graphene network. Our approach differs from previous approaches in two crucial aspects: using pristine graphene rather than graphene oxide and self-assembling the percolation network rather than creating random networks by blending. We use pristine graphene at an oil-water interface to stabilize a water-in-oil emulsion, successfully creating hydrogel foams with conductivities up to 15 mS m and tunable porosity.
View Article and Find Full Text PDFACS Omega
January 2025
Instituto de Física, Universidad Nacional Autónoma de México, código postal 04510, Mexico City 01000, Mexico.
Understanding the interactions between molecules and sensing elements is crucial to improving sensors. We present one step toward getting closer to the breach between theory and empirical sensor development. Through density functional theory (DFT) calculations, we explored the changes in some optical properties of pristine graphene (G), graphene oxide (GO), and reduced graphene oxide (rGO) interacting with one molecule of acetaminophen (APAP).
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