First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds
Janjua, MRSA (Janjua, Muhammad Ramzan Saeed Ashraf); Yamani, ZH (Yamani, Zain Hassan); Jamil, S (Jamil, Saba); Mahmood, A (Mahmood, Asif); Ahmad, I (Ahmad, Imran); Haroon, M (Haroon, Muhammad); Tahir, MH (Tahir, Mudassir Hussain); Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie); Janjua, MRSA
2016
Source PublicationAUSTRALIAN JOURNAL OF CHEMISTRY
ISSN0004-9425
Volume69Issue:4Pages:467-472
Abstract

In this study, density functional theory and time-dependent density functional theory are used to determine how the size of p-conjugated system influences the absorption spectra and non-linear optical (NLO) properties of dyes. Double and triple bonds, as well the benzene rings, are used in conjugated systems. The results of the theoretical computation show that the absorption spectra are gradually broadened and red-shifted with increases in the conjugation length. Theoretical examination of the NLO properties was performed on the key parameters of polarizability and hyperpolarizability. Anotable increase in the non-linear optical response was observed with an increase in the conjugation length of thep-spacer.

DOI10.1071/CH15402
Indexed BySCI
WOS IDWOS:000374182400016
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4700
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
Corresponding AuthorPan, SL (Pan, Shilie); Janjua, MRSA
Affiliation1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Sargodha, Dept Chem, Sargodha 40100, Pakistan
3.King Fahd Univ Petr & Minerals, Dept Chem, Dhahran 31261, Saudi Arabia
4.King Fahd Univ Petr & Minerals, Ctr Excellence Nanotechnol, Dhahran 31261, Saudi Arabia
5.Univ Agr Faisalabad, Dept Chem, Environm & Mat Chem Lab, Faisalabad 38040, Pakistan
Recommended Citation
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Janjua, MRSA ,Yamani, ZH ,Jamil, S ,et al. First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds[J]. AUSTRALIAN JOURNAL OF CHEMISTRY,2016,69(4):467-472.
APA Janjua, MRSA .,Yamani, ZH .,Jamil, S .,Mahmood, A .,Ahmad, I .,...&Janjua, MRSA.(2016).First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds.AUSTRALIAN JOURNAL OF CHEMISTRY,69(4),467-472.
MLA Janjua, MRSA ,et al."First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds".AUSTRALIAN JOURNAL OF CHEMISTRY 69.4(2016):467-472.
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