Fine Tuning the Optoelectronic Properties of Triphenylamine Based Donor Molecules for Organic Solar Cells

被引：99

作者：

Adnan, Muhammad ^{[1
]}

Iqbal, Javed ^{[1
,2
]}

Bibi, Shamsa ^{[1
]}

Hussain, Riaz ^{[4
]}

Akhtar, Muhammad Nadeem ^{[1
]}

Rashid, Muhammad Abid ^{[1
]}

Eliasson, Bertil ^{[5
]}

Ayub, Khurshid ^{[3
]}

机构：

[1] Univ Agr Faisalabad, Dept Chem, Faisalabad 38040, Pakistan

[2] Univ Agr Faisalabad, Punjab Bioenergy Inst PBI, Faisalabad 38040, Pakistan

[3] COMSATS Inst Informat Technol, Dept Chem, Abbottabad 22060, Kpk, Pakistan

[4] Univ Educ Lahore, Dept Chem, Okara Campus, Lahore, Pakistan

[5] Umea Univ, Dept Chem, SE-90187 Umea, Sweden

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 2017年 / 231卷 / 06期

关键词：

DFT; donor materials; hole transport; organic solar cells; PERFORMANCE; DENSITY; POLYMERS; ACCEPTOR;

D O I：

10.1515/zpch-2016-0790

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Geometrical parameters, electronic structures and photophysical properties of three new triphenylamine (TPA) and diphenylamine (DPA) based electron donor materials M1-M3 (for organic solar cells) have been investigated through density functional theory (DFT) methods at the B3LYP/6-31G(d) level of the theory. TPA and DPA are used as donor moieties due to their electron donating ability while benzothiazole, cyanide and cyanomethylacetate (CMA) moieties have been taken as acceptor moieties. The time dependent-DFT (TD-DFT) method has been employed [TD-B3LYP/6-31G (d)] for the computation of excited state properties in the gas phase and in solvent (chloroform). The polarization continuum model is applied for calculations in the solvent phase. The designed molecules exhibited broad absorption in the visible and near infra-red region of spectrum with respect to a reference molecule "R" of a similar class of compounds. Based on reorganization energies calculations, these materials could act as excellent hole transport materials.

引用

页码：1127 / 1139

页数：13

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