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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
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.
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页数:7
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