• Arun Kumar Sharma
• Mohit Johri

Bisguanidinium isophthalate monohydrate (BIM) is a promising organic material for photonic applications. This study investigates its geometrical, electronic, and optical properties using first-principles calculations. We present a DFT based study of the first static hyperpolarizability (β0) of title compound. The geometry optimization and first static hyperpolarizability of the molecule are performed using B3LYP/6-311++G(d,p) level of theory. The calculated hyperpolarizability of this molecule is compared with urea at the same level of theory. The results reveal that the material possesses a unique crystal structure with a wide band gap, making it suitable for photonic devices operating in the visible and ultraviolet regions. The non linear optical properties, are also analyzed, demonstrating the potential of this material for applications in optical waveguides and polarization devices.

Organic photonic crystal, DFT, Geometrical properties, Optical properties, Electronic properties, Frontier orbitals, MESP

"A first principle studies on geometrical, electronic and optical properties of organic bisguanidinium isophthalate monohydrate: A single photonic crystal", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.12, Issue 3, page no.c40-c50, March-2025, Available :http://www.jetir.org/papers/JETIR2503206.pdf

"A first principle studies on geometrical, electronic and optical properties of organic bisguanidinium isophthalate monohydrate: A single photonic crystal", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.12, Issue 3, page no. ppc40-c50, March-2025, Available at : http://www.jetir.org/papers/JETIR2503206.pdf