密度泛函理论
噻吩
含时密度泛函理论
吡唑
部分
材料科学
带隙
电子供体
有机太阳能电池
吸收光谱法
混合功能
吸收(声学)
计算化学
光化学
化学
光电子学
有机化学
聚合物
物理
复合材料
催化作用
量子力学
作者
Ahmad Irfan,Mehboobali Pannipara,Abdullah G. Al‐Sehemi,M. Mumtaz,Mohammed A. Assiri,Aijaz Rasool Chaudhry,Shabbir Muhammad
标识
DOI:10.1515/zpch-2018-1166
摘要
Abstract Multifunctional pyrazole derivative, i.e. 3-amino-1-(5-hydroxy-3-methyl-1H-pyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile ( PBCC ) has been synthesized and characterized. To shed light on various properties of interests, the ground state geometry was optimized by adopting Density Functional Theory (PBE/TZ2P). The effect of different functionals on the absorption wavelengths was studied by using Time-Domain DFT (TDDFT), e.g. GGA functional PBE, hybrid functionals B3LYP and PBE0, rang separated functionals CAM-B3LYP, LCY-PBE and CAMY-B3LYP, Dispersion Corrections PBE-D3 and B3LYP-D3. Among all these functionals PBE and PBE-D3 were found to be good choices which reproduced the absorption spectra of the PBCC . With the aim to enhance the electro-optical, charge transfer and photovoltaic properties, five new derivatives were designed by di-substituting the –F, –Cl, –Br, –COOH and –CN at benzochromene moiety. The electron injection barrier, band gap alignment and related calculated photovoltaic parameters revealed that PBCC and its newly designed derivatives would be proficient to be used in photovoltaic devices. These compounds can be used as donor materials in dye-sensitized solar cells (DSSCs) with favorable type-II band alignment. Moreover, PBCC and most of its derivatives might also be good choice as efficient acceptors with poly(dithieno[3,2-b:2,3-d]pyrrole thiophene) (PDTPr-T) and donor materials with Phenyl-C61-butyric acid methyl ester (PC61BM) in organic solar cells.
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