Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives

• Main Authors: Chaudhry, A. R., Irfan, A., Muhammad, S., Al-Sehemi, A. G., Ahmed, R., Jingping, Z.
• Format: Article
• Published: Elsevier Inc. 2017
• Subjects: QC Physics
• Online Access: http://eprints.utm.my/id/eprint/76510/; https://www.scopus.com/inward/record.uri?eid=2-s2.0-85021241992&doi=10.1016%2fj.jmgm.2017.05.012&partnerID=40&md5=87501b3f9c44da9af5013f2d4f3011ca

In the present study, we use the state of art density functional theory (DFT) techniques to calculate the structural, optoelectronic and nonlinear optical (NLO) properties for two novel chalcone derivatives. The geometrical structures of chalcone derivatives compound 1 and 2 are optimized using peri...