基于 2，5-二（2-噻吩基）吡咯的有机染料光敏剂对 DSSC 的影响研究

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2024-11-05 DOI:10.1016/j.molliq.2024.126405

Pankaj Verma, Vipin Kumar, Prabhakar Chetti

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引用次数: 0

摘要

研究了用于染料敏化太阳能电池（DSSC）的 D-π-A 和 D-A′-π-A 染料的 π-连接物和内部受体基团对其光电特性的影响。DFT 用于估算这些染料的几何形状和电荷传输参数，TD-DFT 用于计算其电子激发。还计算了 HOMO、LUMO 和 HOMO-LUMO 能隙，以了解合适的电子转移、染料再生和电荷注入。为了提高染料在 DSSC 中的性能，还测定了注入驱动力（ΔGinj）、短路电流密度（JSC）、开路电压（VOC）、光收集效率（LHE）、染料再生能量（ΔGreg）和功率转换效率。为了获得合适的 DSSC 功率转换效率，还计算了电子亲和力（EA）、空穴和电子萃取电位、电离电位（IP）、总态密度和静电电位（ESP）。结果表明，内部受体和π-连接体会影响光伏参数，染料结构的微小变化都会提高 DSSC 的效率。含有联苯π-连接体的染料显示出太阳能电池的最大功率转换效率。

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Investigation of the impact of internal acceptor and π-linker in 2, 5-di(2-thienyl)pyrrole based organic dye photosensitizer for DSSCs

The effect of π-linkers and internal acceptor group on the optoelectronic characteristics of D-π-A and D-A′-π-A dyes for dye-sensitized solar cells (DSSCs) were examined. The DFT was used for estimating geometries and charge transport parameters, and the TD-DFT for calculating electronic excitations of these dyes. HOMO, LUMO, and HOMO-LUMO energy gap were also calculated for appreciating the suitable electron transfer, dye regeneration, and charge injection. For achieving the improved performance of dyes in DSSC, injection driving force (ΔG_inj), short circuit current density (J_SC), the open circuit voltage (V_OC), light harvesting efficiency (LHE), dye regeneration energy (ΔG_reg), and Power conversion efficiency were also determined. For suitable Power conversion efficiency of the DSSCs, electron affinity (EA), hole and electron extraction potential, Ionization potential (IP), Total density of states, and Electrostatic potential (ESP) were also calculated. The result shows that the internal acceptor and π-linkers affect the photovoltaic parameters and a small variations in the dye architecture increase the efficiency of DSSCs. The dyes containing biphenyl π-linkers showed maximum power conversion efficiency for solar cell.

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.