TY - JOUR
T1 - Polymorphic crystal growth for NLO responses by band gap engineering, and charge transfer analysis
T2 - experimental vs theoretical exploration
AU - Hassan, Abrar U.
AU - Li, Yuchuan
N1 - Publisher Copyright:
© 2024 Elsevier Inc.
PY - 2024/10
Y1 - 2024/10
N2 - We focus on a new polymorphic crystal of 4H-1,2,4-triazole-3,5-diamine for to evaluate its nonlinear optical (NLO) responses. The grown crystals by slow evaporation method are analyzed experimentally by single crystal X ray diffraction (SC-XRD), vibrational and electronic analysis. The crystal exhibits monoclinic system with space group P21/c and has been assigned a deposition number of 2348100 after depositing its structure at Cambridge Crystallographic Data Centre (CCDC). Theoretical calculations further support the experimental results in respect of their structural, optical and geometrical parameters. The results also showcase an energy gap (Egap) of 2.88 eV between its highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO). It also displays a stable chemical property in different solvent phases and has a Vickers hardness scale range of 70–90 Vickers Pyramid Number (HV), showing its adaptability to various chemical environments. In the context of its nonlinear optical (NLO) responses, the value ranges for the linear polarizability (<α0>) fall between 2.80 and 3.30 electrostatic units (esu). Similarly, the first polarizability (β0) ranges from 2.39 to 6.45 esu, while the second hyperpolarizability (γ0) spans from 1.21 to 8.50 esu. This comprehensive study illuminates the interplay between crystal polymorphism, band gap tuning, and electronic structure manipulation, offering valuable insights for developing advanced materials with tailored NLO properties.
AB - We focus on a new polymorphic crystal of 4H-1,2,4-triazole-3,5-diamine for to evaluate its nonlinear optical (NLO) responses. The grown crystals by slow evaporation method are analyzed experimentally by single crystal X ray diffraction (SC-XRD), vibrational and electronic analysis. The crystal exhibits monoclinic system with space group P21/c and has been assigned a deposition number of 2348100 after depositing its structure at Cambridge Crystallographic Data Centre (CCDC). Theoretical calculations further support the experimental results in respect of their structural, optical and geometrical parameters. The results also showcase an energy gap (Egap) of 2.88 eV between its highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO). It also displays a stable chemical property in different solvent phases and has a Vickers hardness scale range of 70–90 Vickers Pyramid Number (HV), showing its adaptability to various chemical environments. In the context of its nonlinear optical (NLO) responses, the value ranges for the linear polarizability (<α0>) fall between 2.80 and 3.30 electrostatic units (esu). Similarly, the first polarizability (β0) ranges from 2.39 to 6.45 esu, while the second hyperpolarizability (γ0) spans from 1.21 to 8.50 esu. This comprehensive study illuminates the interplay between crystal polymorphism, band gap tuning, and electronic structure manipulation, offering valuable insights for developing advanced materials with tailored NLO properties.
KW - FMOs
KW - Polymorph
KW - Single crystal x ray analysis
KW - nonlinear optical response
UR - http://www.scopus.com/inward/record.url?scp=85196539402&partnerID=8YFLogxK
U2 - 10.1016/j.jssc.2024.124867
DO - 10.1016/j.jssc.2024.124867
M3 - Article
AN - SCOPUS:85196539402
SN - 0022-4596
VL - 338
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
M1 - 124867
ER -