Optoelectronic Properties of a Simple Metal-Free Organic Sensitizer with Different Spacer Groups: Quantum Chemical Assessments

被引:34
作者
Arunkumar, Ammasi [1 ]
Anbarasan, Ponnusamy Munusamy [1 ]
机构
[1] Periyar Univ, Dept Phys, Salem 636011, India
关键词
D-pi-A; WB97XD; TD-DFT; NLO; DSSCs; D-PI-A; DENSITY-FUNCTIONAL THEORY; SOLAR-CELLS; MOLECULAR DESIGN; DYE; ENERGY; TRIPHENYLAMINE; PHENOTHIAZINE; PERFORMANCE; DERIVATIVES;
D O I
10.1007/s11664-018-06912-x
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
The optimized geometries, electronic structures, absorption spectra and nonlinear optical (NLO) properties of five donor-pi-spacer-acceptor (D-pi-A)-based organic molecules, namely indolocarbazole-3,4-ethylenedioxythiophene, indolocarbazole-benzothiadiazole, indolocarbazole-furan, indolocarbazole-quinoxaline and indolocarbazole-benzoxadiazole (ICZS1-ICZS5), are analyzed using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. The performance of three functionals, Becke's threeparameterLee-Yang-Parr (B3LYP), Coulomb-attenuating method-B3LYP (CAM-B3LYP) and Grimme's D2 dispersion model (WB97XD), were analyzed for indolo[3,2,1-jk] carbazole (IC-2). The computed results indicated that absorption spectra of WB97XD are closest to IC-2. As a result, the WB97XD functional was chosen for further studies of ICZS1-ICZS5 dyes. The designed molecules also show excellent performance in terms of smaller energy gap, chemical hardness, red-shifted longer wavelength, free energy change for electron injection, dye regeneration and NLO properties. The results reveal that different spacer derivatives resulted in better performance for the photovoltaic (PV) and NLO properties. In particular, ICZS2 and ICZS5 molecules produced excellent performance of the dye-sensitized solar cells (DSSCs) and NLO properties. Based on the theoretical results, the electronic structures and absorption spectra could be used for rational sensitizer design of organic dyes for optoelectronic applications. [GRAPHICS]
引用
收藏
页码:1522 / 1530
页数:9
相关论文
共 52 条
[1]   Metal free sensitizer and catalyst for dye sensitized solar cells [J].
Ahmad, Shahzada ;
Guillen, Elena ;
Kavan, Ladislav ;
Graetzel, Michael ;
Nazeeruddin, Mohammad K. .
ENERGY & ENVIRONMENTAL SCIENCE, 2013, 6 (12) :3439-3466
[2]   Highly efficient organic indolocarbazole dye in different acceptor units for optoelectronic applications-a first principle study [J].
Ammasi, Arunkumar ;
Munusamy, Anbarasan Ponnusamy .
STRUCTURAL CHEMISTRY, 2018, 29 (04) :967-976
[3]   Nonlinear optical response of graphene in terahertz and near-infrared frequency regime [J].
Ang Y.S. ;
Chen Q. ;
Zhang C. .
Frontiers of Optoelectronics, 2015, 8 (1) :3-26
[4]   First-principles study of efficient phenothiazine-based D-π-A organic sensitizers with various spacers for DSSCs [J].
Arunkumar, A. ;
Shanavas, S. ;
Anbarasan, P. M. .
JOURNAL OF COMPUTATIONAL ELECTRONICS, 2018, 17 (04) :1410-1420
[5]  
Arunkumar A, 2017, B MATER SCI, V40, P1389, DOI 10.1007/s12034-017-1497-7
[6]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[7]   Efficient and stable DSSC sensitizers based on substituted dihydroindolo[2,3-b] carbazole donors with high molar extinction coefficients [J].
Cai, Shengyun ;
Tian, Guojian ;
Li, Xin ;
Su, Jianhua ;
Tian, He .
JOURNAL OF MATERIALS CHEMISTRY A, 2013, 1 (37) :11295-11305
[8]   Highly Efficient Light-Harvesting Ruthenium Sensitizer for Thin-Film Dye-Sensitized Solar Cells [J].
Chen, Chia-Yuan ;
Wang, Mingkui ;
Li, Jheng-Ying ;
Pootrakulchote, Nuttapol ;
Alibabaei, Leila ;
Ngoc-le, Cevey-ha ;
Decoppet, Jean-David ;
Tsai, Jia-Hung ;
Graetzel, Carole ;
Wu, Chun-Guey ;
Zakeeruddin, Shaik M. ;
Graetzel, Michael .
ACS NANO, 2009, 3 (10) :3103-3109
[9]   Synthesis of Conjugated Polymers for Organic Solar Cell Applications [J].
Cheng, Yen-Ju ;
Yang, Sheng-Hsiung ;
Hsu, Chain-Shu .
CHEMICAL REVIEWS, 2009, 109 (11) :5868-5923
[10]   Bulk Heterojunction Solar Cells Using Thieno[3,4-c]pyrrole-4,6-dione and Dithieno[3,2-b:2′,3′-d]silole Copolymer with a Power Conversion Efficiency of 7.3% [J].
Chu, Ta-Ya ;
Lu, Jianping ;
Beaupre, Serge ;
Zhang, Yanguang ;
Pouliot, Jean-Remi ;
Wakim, Salem ;
Zhou, Jiayun ;
Leclerc, Mario ;
Li, Zhao ;
Ding, Jianfu ;
Tao, Ye .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (12) :4250-4253