Photovoltaic response promoted via intramolecular charge transfer in triphenylpyridine core with small acceptors: A DFT/TD-DFT study

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2024-11-07 DOI:10.1016/j.mssp.2024.109086

Muhammad Adnan Asghar , Aiman Jabbar , Sehar Nadeem , Iqra Shafiq , Nayab Tahir , Khalid Abdullah Alrashidi

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引用次数: 0

Abstract

Currently, A−π−A configured molecules (TTP1-TTP6) were designed from the reference compound (TPPR) by modifying the terminal acceptors for photovoltaic materials. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) using the M06/6-311G(d,p) functional were employed to analyze the photonic and electronic properties of the newly designed derivatives. Various analyses; frontier molecular orbitals (FMOs), density of states (DOS), absorption spectra (λ_max), transition density matrix (TDM), binding energy (E_b), hole-electron and open circuit voltage (V_oc) were performed to explore the photovoltaic properties of triphenylpyridine based compounds. The structural modulation with acceptor moieties significantly tuned their HOMO and LUMO levels, resulting in reduced band gaps (2.833–3.037 eV). They also exhibited broader absorption spectra (λ_max) ranging from 482.560 to 514.756 nm as compared to the reference compound (486.289 nm). Notably, TPP3 showed the good photovoltaic response as it displayed the least energy gap (2.833 eV) with lower binding energy (0.415 eV) and bathochromic shift (512.798 nm) in absorption spectra as compared to all other derivatives. Beside this, a comparative study with spiro-OMeTAD and P3HT standard hole transport materials illustrated that these materials can also be utilized as effective photovoltaic materials.

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通过分子内电荷转移促进三苯基吡啶核心与小受体之间的光伏响应：DFT/TD-DFT 研究

目前，通过修改光伏材料的终端受体，从参考化合物（TPPR）设计出了 A-π-A 配置分子（TTP1-TTP6）。采用 M06/6-311G(d,p)函数的密度泛函理论（DFT）和时变密度泛函理论（TD-DFT）分析了新设计衍生物的光子和电子特性。为了探索三苯基吡啶化合物的光电特性，研究人员进行了各种分析，包括前沿分子轨道（FMOs）、状态密度（DOS）、吸收光谱（λmax）、过渡密度矩阵（TDM）、结合能（Eb）、空穴电子和开路电压（Voc）。受体分子的结构调整极大地调整了它们的 HOMO 和 LUMO 水平，从而减小了带隙（2.833-3.037 eV）。与参考化合物（486.289 nm）相比，它们还显示出更宽的吸收光谱（λmax），范围从 482.560 nm 到 514.756 nm。值得注意的是，与所有其他衍生物相比，TPP3 显示出最小的能隙（2.833 eV）、较低的结合能（0.415 eV）和吸收光谱中的浴色偏移（512.798 nm），因而具有良好的光伏响应。此外，与螺-OMeTAD 和 P3HT 标准空穴传输材料的比较研究表明，这些材料也可用作有效的光伏材料。

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来源期刊

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.