<abstract xmlns="http://www.w3.org/1999/xhtml"><p> 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 hyperpolarizability 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.</p></abstract>

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 hyperpolarizability 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.

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

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Single crystal of zinc hydrogen maleate dihydrate (ZHMD) is grown by slow evaporation method at room temperature. The compound crystallizes in triclinic system...

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

Published Online: Mar 20, 2018

Page range: 773 - 784

Received: Jan 19, 2017

Accepted: Oct 19, 2017

DOI: https://doi.org/10.1515/msp-2017-0095

Keywords
ZHMD, UV-Vis, Tauc plot, DFT, enthalpy, Z-scan

© 2018

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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

Published Online: Mar 20, 2018

Page range: 773 - 784

Received: Jan 19, 2017

Accepted: Oct 19, 2017

DOI: https://doi.org/10.1515/msp-2017-0095

KeywordsZHMD, UV-Vis, Tauc plot, DFT, enthalpy, Z-scan

© 2018

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Keywords
ZHMD, UV-Vis, Tauc plot, DFT, enthalpy, Z-scan