Structural, optical, thermal and NLO behavior of zinc hydrogen maleate dihydrate single crystal

• Autorzy: Karuna S. , Balu A. R. , Muthu S. , Shyamala D. , Delci Z. , Ramkumaar G. R.

Identyfikatory

DOI

10.1515/msp-2017-0095

• Języki publikacji: EN

Abstrakty

EN

Single crystal of zinc hydrogen maleate dihydrate (ZHMD) is grown by slow evaporation method at room temperature. The compound crystallizes in triclinic system with noncentrosymmetric space group P1. FT-IR and FT-Raman spectra of ZHMD are recorded. The versatile DFT is employed to understand the band structure of the crystal. Dipole moment of the molecule, ionization energy and electron affinity are established. The potential energy distribution PED of the vibrational modes is calculated using VEDA4. The results of the optimized molecular structure are compared with the single crystal XRD data. The Mulliken and NBO charges are calculated and interpreted. Optical properties of the grown crystal are analyzed using UV-Vis spectrum. Energy gap determined by Tauc plot is in a good agreement with the theoretical value calculated from HOMO-LUMO energies. Thermogravimetric analysis is done to assess the thermal behavior of the ZHMD crystal. Various thermodynamic parameters are calculated using the basis set B3LYP. The first order hyper polarizability values of ZHMD establish its NLO nature. The molecular electrostatic potential MEP of the molecule is obtained. Third-order nonlinear response is studied using Z-scan technique and the corresponding parameters such as absorption coefficient, refractive index and third-order susceptibility are determined.

Słowa kluczowe

EN

ZHMD; UV-Vis; Tauc plot; DFT; enthalpy; Z-scan

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2017
• Tom: Vol. 35, No. 4
• Strony: 773--784
• Opis fizyczny: Bibliogr. 44 poz., rys., tab.

Twórcy

autor

Karuna S.

• Department of Physics, A.V.V.M Sri Pushpam College, Thanjavur 613 503, India

autor

Balu A. R.

• Department of Physics, A.V.V.M Sri Pushpam College, Thanjavur 613 503, India

autor

Muthu S.

• Department of Physics, Arignar Anna Govt Arts college Cheyyar 604 407, India

autor

Shyamala D.

• Department of Physics, D.G.Vaishnav College, Chennai 600 106, India

autor

Delci Z.

• Department of Physics, D.G.Vaishnav College, Chennai 600 106, India

autor

Ramkumaar G. R.

• Department of Physics, Kandaswami College for Men, Anna Nagar East, Chennai

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Uwagi

PL

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2018).