• Electronic thermal conductivity and thermoelectric performance of n-type PbBi4Te7Electronic thermal conductivity and thermoelectric performance of n-type PbBi4Te7

    Abstract: Bismuth telluride and its related compounds are the state-of-the-art thermoelectric materials operating at room temperature. Bismuth telluride with Pb substituted, PbBi4Te7, has been found to be a new quasi-binary compound with an impressive high power factor. In this work, in the framework of density functional theory, we study the el...

    pdf7 trang | Chia sẻ: thanhle95 | Ngày: 14/07/2021 | Lượt xem: 288 | Lượt tải: 0

  • Fabrication of SERS substrates using Au nanoparticles prepared by laser ablation in distilled water and detection of tetracycline at low concentrationsFabrication of SERS substrates using Au nanoparticles prepared by laser ablation in distilled water and detection of tetracycline at low concentrations

    Abstract: We studied to produce SERS substrates using gold (Au) nanoparticles (AuNPs) prepared by pulse laser ablation (PLA) in water. The colloidal Au NPs with average size of 23nm were deposited on a silicon wafer to form AuNPs/Si SERS substrate. Malachite green was chosen as a test analyte to examine the sensitivity of the SERS substrates. Th...

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  • Machine learning representation for atomic forces and energiesMachine learning representation for atomic forces and energies

    Abstract: We present machine learning models for fast estimating atomic forces and energies. In our method, the total energy of a system is approximated as the summation of atomic energy which is the interaction energy with its surrounding chemical environment within a certain cutoff radius. Atomic energy is decomposed into two-body terms which ...

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  • Toxic gases on β12 borophene: The selective adsorptionToxic gases on β12 borophene: The selective adsorption

    Abstract: Borophene, a new member of the 2D material family, was proven theoretically and empirically in many recent studies that it has a unique structure and promising properties applied in batteries and electronic devices. In this work, the adsorption ability of β12 borophene towards some main harmful gases was investigated. The first-princip...

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  • DFT study on adsorption of acetone and toluene on siliceneDFT study on adsorption of acetone and toluene on silicene

    Abstract: In this work, we investigated the adsorption mechanism of acetone and toluene on the surface of silicene by the quantum simulation method. The images of the potential energy surfaces for different positions of the adsorbate on the silicene surface were explored by Computational DFTbased Nanoscope tool for determination of the most stabl...

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  • Microstructure and Electrical Properties of Low-Temperature Solution-processed Sol-gel KNN Thin FilmsMicrostructure and Electrical Properties of Low-Temperature Solution-processed Sol-gel KNN Thin Films

    Abstract: We report on an environmentally friendly and versatile chemical solution deposition route to K0.5Na0.5NbO3 (KNN) thin films. The excess amounts of K and Na in KNN precursor solutions was found to be strong influence on perovskite KNN single-phase thin films. It was revealed from Raman spectroscopic analysis data that a change in scatte...

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  • Wavelet transform application based on MATLAB simulationWavelet transform application based on MATLAB simulation

    Abstract: Multiple Input Multiple Output (MIMO) and Orthogonal Frequency Division Multiplexing (OFDM) techniques are combined to provide the spectrum efficiency and high data rate improvement that it was required for 4G, 5G wireless systems. Discrete Wavelet Transform (DWT) is presented as an alternative for Fast Fourier Transform (FFT) since th...

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  • Theoretical kinetics study of the HO2 and C2H5OH: Hydrogen abstraction reactionTheoretical kinetics study of the HO2 and C2H5OH: Hydrogen abstraction reaction

    Abstract: C2H5OH has been using as an alternative fuel for decades; HO2 also plays a pivotal role in the combustion. The kinetics and mechanism for the reaction between C2H5OH and HO2 radical have been investigated using the molecular parameters for the reactants, transition states and products predicted at the CCSD(T)//B3LYP/6-311++G(3df,2p) le...

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  • Adsorption of 2-Butanone on pristine graphene: A first-principles studyAdsorption of 2-Butanone on pristine graphene: A first-principles study

    Abstract: This study investigates the adsorption mechanism of 2-butanone (ethyl methyl ketone) on the surface of graphene by using Density Functionals Theory (DFT). A 2-butanone molecule was chosen as a selected example of main volatile organic compounds (VOCs) in exhaled breath. To describe the absorption of 2-butanone and graphene substrate, t...

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  • An efficient method for automatic recognizing text fields on identification cardAn efficient method for automatic recognizing text fields on identification card

    Abstract: The problem of optical character and handwriting recognition has been interested by researchers in long time ago. It has obtained great results in theory as well as practical applications. However, the accuracy of identification is still limited, especially in the case of low-quality input images. In this article, we propose an efficie...

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