The investigation on electronic structure and second-order nonlinear optical properties of II-VI semiconductor clusters by time-dependent density functional theory

	The investigation on electronic structure and second-order nonlinear optical properties of II-VI semiconductor clusters by time-dependent density functional theory
	Qiu Y. Q.; Wang X. H.; Liu Y. C.; Yang G. C.; Chen H.
	2007
发表期刊	Journal of Theoretical & Computational Chemistry
ISSN	0219-6336
卷号	6 期号:3 页码:585-594
摘要	Time-dependent density functional theory (TD-DFT) formalism is employed to calculate the electronic spectra of A(3)B(3) II-VI semiconductor clusters based on the geometrical structures optimized at DFT-B3LYP level. Moreover, their second-order nonlinear optical (NLO) properties are performed by TD-B3LYP combined with sum-over-states (SOS) formula. The calculation results indicate that it is necessary to consider the effective core potential and electron correlation effects when the basis sets are chosen for the heavy atoms. In addition, the results show that the transition energies and HOMO-LUMO gaps of the A(3)B(3) II-VI semiconductor clusters decrease, while the second-order nonlinear optical responses increase with the increasing of VI-group ionic radius. As a result, the SOS formula is valuable to calculate the beta(mu) in the summation of 120 states. Meanwhile, charge transfers from the pi bonding to pi anti-bonding orbitals between II and VI group atoms significantly contribute to the second-order NLO properties.
收录类别	SCI
语种	英语
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/34493
专题	中科院长春光机所知识产出
推荐引用方式 GB/T 7714	Qiu Y. Q.,Wang X. H.,Liu Y. C.,et al. The investigation on electronic structure and second-order nonlinear optical properties of II-VI semiconductor clusters by time-dependent density functional theory[J]. Journal of Theoretical & Computational Chemistry,2007,6(3):585-594.
APA	Qiu Y. Q.,Wang X. H.,Liu Y. C.,Yang G. C.,&Chen H..(2007).The investigation on electronic structure and second-order nonlinear optical properties of II-VI semiconductor clusters by time-dependent density functional theory.Journal of Theoretical & Computational Chemistry,6(3),585-594.
MLA	Qiu Y. Q.,et al."The investigation on electronic structure and second-order nonlinear optical properties of II-VI semiconductor clusters by time-dependent density functional theory".Journal of Theoretical & Computational Chemistry 6.3(2007):585-594.

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