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首页> 外文期刊>Optical and quantum electronics >Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule: ab-initio and DFT calculations
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Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule: ab-initio and DFT calculations

机译:氯和溴对床TTF分子非线性光学,电子,光电和热力学性能的影响:AB-Initio和DFT计算

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摘要

In recent years, designing high performance NLO materials is an interesting topic in nonlinear optics. In this work, the influence of hydrogen atoms substitution with chlorine and bromine atoms of BEDT-TTF (C_(10)H_8S_8) on nonlinear optical, electronic, optoelectronic and thermodynamic properties is investigated by using ab-initio and density functional theory. The proposed materials exhibit good nonlinear optical response. Results obtained with B3LYP/cc-pVDZ method shown a better fit to experimental data than RHF/cc-pVDZ in terms of geometric parameters (bond lengths and bond angles). First and second hyper-polarizabilities (β and γ) values show that the proposed materials have very good optoelectronic and nonlinear optical properties. Energies gap, E_g show that the molecules may have semi-conductors properties and hence have applications in the field of optoelectronic devices.
机译:近年来,设计高性能NLO材料是非线性光学元件的一个有趣的话题。 在这项工作中,通过使用AB-Initio和密度泛函理论研究了氢原子用诸如非线性光学,电子,光电和热力学性质的氯和溴原子的氯和溴原子的影响。 所提出的材料表现出良好的非线性光学响应。 用B3LYP / CC-PVDZ方法获得的结果显示在几何参数(粘合长度和键角)方面比RHF / CC-PVDZ更好地拟合实验数据。 第一和第二超偏振(β和γ)值表明,所提出的材料具有非常好的光电和非线性光学性能。 Energies Gap,E_G表明该分子可能具有半导体性能,因此在光电器件领域具有应用。

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  • 来源
    《Optical and quantum electronics》 |2021年第10期|576.1-576.15|共15页
  • 作者单位

    Department of Physics Faculty of Science University of Yaounde I P.M.B 812 Yaounde Cameroon;

    Department of Physics Faculty of Science University of Maroua I P.M.B 814 Maroua Cameroon;

    Department of Physics Faculty of Science University of Yaounde I P.M.B 812 Yaounde Cameroon Local Materials Promotion Authority (MIPROMALO) P.O. Box 2396 Yaounde Cameroon;

    Department of Electrical and Electronic Engineering National Higher Polytechnic Institute University of Bamenda P. O. Box 39 Bambili Cameroon Department of General and Scientific Studies IUT-FV Bandjoun University of Dschang P.M.B 134 Bandjoun Cameroon;

    Department of Physics Faculty of Science University of Yaounde I P.M.B 812 Yaounde Cameroon;

    Department of Physics Faculty of Science University of Yaounde I P.M.B 812 Yaounde Cameroon Laboratory of Pharmaceutical Technology Institute of Medical Research and Medicinal Plants Studies P.O. Box 6163 Yaounde Cameroun;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    BEDT-TTF; hyperpolarizability; Nonlinear optical properties; Optoelectronic properties; doping;

    机译:床站 - TTF;超极化性;非线性光学性质;光电性质;兴奋剂;

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