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      • KCI등재

        Design of “Push-Pull” p-Type Quinoid-Based Organic Dyes with Near-IR Absorption: A Density Function Theory Study

        Zhenqing Yang,Juan Li,Yun Liu,Wansong Zhang 한국물리학회 2017 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.70 No.8

        Based on an experimentally synthesized p-type dye QT-1, we screened and designed a series of quinoid-based “push-pull” dyes SPL401 - SPL407 by modifying the -conjugated linker for ptype dye-sensitized solar cells (p-type DSSC). Further, we systematically calculated their electronic and optical properties by using the density functional theory (DFT) and the time-dependent DFT (TDDFT). The results indicate that compared to QT-1, SPL406 and SPL407, which have not only smaller energy gaps, higher oscillator strength f increased by 70% and 80%, and 141 nm and 110 nm redshifts, respectively, but also a broader absorption spectrum covering the entire visible range to the near-IR region of 1200 nm, may be the most promising candidates among SPL401 - SPL407 for p-type organic sensitizers.

      • KCI등재

        Development of Multifunctional Folate-Poly(ethylene glycol)-Chitosan-Coated Fe3O4 Nanoparticles for Biomedical Applications

        Shuifan Zhou,Zhenqing Hou,Yang Li,Fei Cui,Mengmeng Jia,Xiangrui Yang,Yange Wang,Liya Xie,Qiqing Zhang 한국고분자학회 2014 Macromolecular Research Vol.22 No.1

        The efficacy of magnetic nanoparticles (MNPs) for biomedical applications depends on the specic targetingcapacity, blood circulation time and magnetic susceptibility. Functionalized chitosan-coated Fe3O4 nanoparticles(CS-coated Fe3O4 NPs) were synthesized by a non-solvent-aided coacervation procedure followed by a chemicalcrosslinking procedure. The surfaces of CS-coated Fe3O4 NPs were successfully functionalized with folate-poly(ethyleneglycol)-COOH (FA-PEG) to obtain novel FA-PEG-CS-coated Fe3O4 NPs endowed with long blood circulationand specic targeting capacity. The as-synthesized NPs were characterized by dynamic light scattering, transmissionelectron microscope, X-ray diffraction, thermal gravimetric analysis, vibration sample magnetometer, Fourier transforminfrared spectroscopy, and confocal laser scanning microscopy. As a result, the novel FA-PEG-CS-coated Fe3O4 NPsshowed excellent biocompatibility, magnetic properties, good dispersibility, and proper hydrodynamic sizes in an aqueousmedium. The specific targeting capacity of the as-synthesized NPs to cancer cells was also investigated. It wasobserved that the uptake of the FA-PEG-CS-coated Fe3O4 NPs by HeLa cells was significantly enhanced comparedto the CS-coated Fe3O4 NPs and mPEG-CS-coated Fe3O4 NPs. These results clearly indicate that our novel FA-PEGCS-coated Fe3O4 NPs with remarkable specific targeting capacity, long blood circulation, and superparamagnetismhold great promise for biomedical applications, including targeted drug delivery and hyperthermia therapy.

      • KCI등재

        Internal Surface Adsorption of Methane in the Microporous and the Mesoporous Montmorillonite Models

        Changjin Shao,Dakai Nie,Zengqiang Zhai,Zhenqing Yang 한국물리학회 2018 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.72 No.9

        Due to the rising worldwide energy demands and the shortage of natural gas resources, the development of shale gas has become the new research focus in the field of novel energy resources. To understand the adsorption mechanism of shale gas in the reservoir, we use grand canonical Monte Carlo (GCMC) method to investigate the internal surface adsorption behavior of methane (main component of shale gas) in microporous and mesoporous montmorillonite materials for changing pressure, temperature and surface spacing. The results show that the adsorption capacity of methane decreases with increasing temperature while increasing as the surface spacing increases. Especially, the adsorption isotherm of the microporous model has a mutation when the surface spacing is about 10 ˚A. According to the trend for the change in the adsorption capacity, the best scheme for the exploitation of shale gas can be selected so that the mining efficiency is greatly improved.

      • KCI등재

        Theoretical Study of Ultrafast Electron Injection into a Dye/TiO2 System in Dye-Sensitized Solar Cells

        Chundan Lin,Qide Xia,Kuan Li,Juan Li,Zhenqing Yang 한국물리학회 2018 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.72 No.11

        The ultrafast injection of excited electrons in dye/TiO2 system plays a critical role, which determines the device’s efficiency in large part. In this work, we studied the geometrical structures and electronic properties of a dye/TiO2 composite system for dye-sensitized solar cells (DSSCs) by using density functional theory, and we analyzed the mechanism of ultrafast electron injection with emphasis on the power conversion efficiency. The results show that the dye SPL103/TiO2 (101) surface is more stable than dye SPL101. The electron injection driving force of SPL103/TiO2 (101) is 3.55 times that of SPL101, indicating that SPL103/TiO2 (101) has a strong ability to transfer electrons. SPL103 and SPL101/TiO2 (101) both have fast electron transfer processes, and especially the electron injection time of SPL103/TiO2 (101) is only 1.875 fs. The results of this work are expected to provide a new understanding of the mechanism of electron injection in dyes/TiO2 systems for use in highly effective DSSCs.

      • KCI등재

        Structural, Electronic and Optical Characteristics of HgSiX2 (X=P, As) Chalcopyrite Materials: A DFT-Based Computer Simulation

        Khalid Shah,Khenata Rabah,Ma Yue,Sun Xiaoliang,Gao Meng,Wu Haicheng,Lu Guiwu,Yang Zhenqing 한국물리학회 2020 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.77 No.1

        In the present work, we determined the structural, electronic and optical properties of HgSiX2 (X = P, As) chalcopyrite materials by using the density functional theory (DFT). Our calculated results showed alignment with the data drawn from other experimental and theoretical studies. Therefore including the lattice parameters, bulk moduli, band gaps, the total and partial densities of states and the optical properties. The computed band structures and density of states (DOS) disclosed that HgSiP2 and HgSiAs2 are semiconductors materials with energy gaps equal to 0.931 eV and 0.425 eV, respectively. Our findings displace that the Si-3p, P-3p and As-4p atomic orbitals contribute to the density of states. Moreover, a comprehensive analysis of the electronic and the optical properties such as the reflectivity, absorption spectra, and dielectric functions revealed that the HgSiP2 and the HgSiAs2 materials may be beneficial in optoelectronic applications. We hope that the designs and preparations of the HgSiP2 and the HgSiAs2 materials will lead to give new advance strategies and gateways for the explorations of highly efficient optoelectronic devices.

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