Combined experimental and DFT-TDDFT study of photo-active constituents of Canarium odontophyllum for DSSC application

被引：46

作者：

Ekanayake, Piyasiri ^{[1
,2
]}

Kooh, Muhammad Raziq Rahimi ^{[1
]}

Kumara, N. T. R. N. ^{[2
]}

Lim, Andery ^{[3
]}

Petra, Mohamma Iskandar ^{[4
]}

Yoong, Voo Nyuk ^{[1
,2
]}

Ming, Lim Chee ^{[1
,2
]}

机构：

[1] Univ Brunei Darussalam, Fac Sci, Energy Res Grp, BE-1410 Gadong, Brunei

[2] Univ Brunei Darussalam, Fac Sci, Appl Phys Grp, BE-1410 Gadong, Brunei

[3] Univ Brunei Darussalam, Fac Sci, Biol Grp, BE-1410 Gadong, Brunei

[4] Univ Brunei Darussalam, Fac Integrated Technol, BE-1410 Gadong, Brunei

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 585卷

关键词：

PIGMENTS; ANTHOCYANINS; SENSITIZERS;

D O I：

10.1016/j.cplett.2013.08.094

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：

The active constituents of Canarium odontophyllum (COP) were investigated experimentally and theoretically for dye sensitized solar cell (DSSC) application. Three main flavonoid pigments (cyanidin, pelargonidin and maritimein) were detected in COP showing photo-energy conversion efficiencies of 1.43%, 0.87% and 0.60%, respectively. The molecular geometries, electronic structures, optical absorption spectra and proton affinity of these molecules were investigated with DFT/TDDFT. All three molecules displayed pi ->pi* transition dominant in HOMO -> LUMO transition. The anchoring groups onto TiO2 surface were deduced from combined experimental and calculated data. All the constituents of COP are potential sensitizers for DSSC. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：121 / 127

页数：7

共 21 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].