Studies on structural, optical, homo-lumo and mechanical properties of piperazinium p-hydroxybenzoate monohydrate single crystal for nonlinear optical applications

被引：19

作者：

Parvathy, G. ^{[1
]}

Kaliammal, R. ^{[1
]}

Velsankar, K. ^{[1
]}

Kumar, M. Krishna ^{[2
]}

Sankaranarayanan, K. ^{[1
]}

Sudhahar, S. ^{[1
]}

机构：

[1] Alagappa Univ, Dept Phys, Karaikkudi 630003, Tamil Nadu, India

[2] Kalasalingam Acad Res & Educ, Dept Phys, Krishnankoil 626126, India

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 758卷

关键词：

Organic crystals; Structural analysis; Density Functional Theory (DFT); Optical properties; Mechanical properties; GROWTH; ACID;

D O I：

10.1016/j.cplett.2020.137934

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：

An organic single crystal of piperazinium p-hydroxybenzoate monohydrate (PPH) was grown by solution growth technique. It belongs to monoclinic system with space group P2(1)/c. Density functional theory (DFT) computations were used by B3LYP/6-311 + +G (d,P) basis set to optimize molecular geometry and HOMO-LUMO energies. The infrared spectrum confirms the functional groups present in the grown crystal. The UV-Visible, PL and Thermal studies were also analyzed. Hardness property was measured by Vicker's microhardness tester. The chemical etching studies confirms that PPH crystal possesses a layer growth pattern. Second harmonic generation efficiency of PPH crystal has 1.5 times larger than KDP crystal.

引用

页数：7

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