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首页> 外文期刊>Journal of King Saud University >The structural, electro-optical, charge transport and nonlinear optical properties of oxazole (4 Z)-4-Benzylidene-2-(4-methylphenyl)-1,3-oxazol-5(4 H)-one derivative
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The structural, electro-optical, charge transport and nonlinear optical properties of oxazole (4 Z)-4-Benzylidene-2-(4-methylphenyl)-1,3-oxazol-5(4 H)-one derivative

机译：恶唑（4 Z ）-4-苄叉-2-（4-甲基苯基）-1,3-恶唑-5的结构，电光，电荷传输和非线性光学性质（4 H ）-一个导数

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摘要

The oxazole compounds are being used for multifunctional purposes ranging from organic light emitting diodes, organic thin film transistors, and photovoltaic to the nonlinear optical materials. In this study, several structural, electro-optical, charge transport and nonlinear optical properties of (4 Z )-4-Benzylidene-2-(4-methylphenyl)-1,3-oxazol-5(4 H )-one ( BMPO ) have been investigated. Density functional theory (DFT) and time dependent DFT are very accurate and reasonable approaches to optimize the ground and excited state geometries, respectively. Thus, in the present study DFT and TDDFT methods with the B3LYP/6-31G ?? levels of theory have been applied to shed some light on the structure-property relationship, frontier molecular orbitals (FMOs), optical properties. A clear intra-molecular charge transfer (ICT) from the highest occupied molecular orbitals (HOMOs) to the lowest unoccupied molecular orbitals (LUMOs) has been observed. The ionization potentials (IP), electron affinities (EA), total and partial densities of states have been discussed intensively. The electron reorganization energy of oxazole compound ( BMPO ) is smaller than the hole reorganization energy revealing that it might be good electron transport contender in OLED. The electron reorganization energy of BMPO is calculated to be 0.223eV that is smaller than the perfluoropentacene (value is 0.250eV), which is famous n -type semiconductor material. The first pathway of BMPO has almost comparable hole and electron transfer integral values whereas the calculated electron reorganization energy (0.223eV) is considerably lower than the hole reorganization energy (0.381eV) which leads to superior electron intrinsic mobility of the studied oxazole derivative as compared to the hole one. It is expected that BMPO might be excellent electron transport material.
机译：恶唑化合物可用于多种用途，范围从有机发光二极管，有机薄膜晶体管和光伏材料到非线性光学材料。在这项研究中，（4 Z）-4-苄叉-2-（4-甲基苯基）-1,3-恶唑-5（4 H）-one（BMPO）的几种结构，电光，电荷传输和非线性光学性质）已被调查。密度泛函理论（DFT）和与时间有关的DFT分别是优化基态和激发态几何形状的非常准确和合理的方法。因此，在本研究中，采用B3LYP / 6-31G的DFT和TDDFT方法？理论层面的水平已经被应用来阐明结构-性质关系，前沿分子轨道（FMO），光学性质。已经观察到从最高占据分子轨道（HOMO）到最低未占据分子轨道（LUMO）的清晰的分子内电荷转移（ICT）。人们已经深入讨论了电离势（IP），电子亲和力（EA），状态的全部和部分密度。恶唑化合物（BMPO）的电子重组能小于空穴重组能，表明它可能是OLED中良好的电子传输竞争者。 BMPO的电子重组能经计算为0.223eV，小于著名的n型半导体材料全氟并五苯（值为0.250eV）。 BMPO的第一个途径具有几乎可比的空穴和电子转移积分值，而计算出的电子重组能（0.223eV）大大低于空穴重组能（0.381eV），这导致所研究的恶唑衍生物的电子固有迁移率更高到洞一。预计BMPO可能是极好的电子传输材料。

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