Journal
JOURNAL OF MOLECULAR MODELING
Volume 27, Issue 1, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-020-04619-7
Keywords
Dielectric function; Extinction coefficient; Refractive index; Third-order NLO polarizability; Third-order NLO susceptibility
Categories
Funding
- Deanship of Scientific Research at King Khalid University, Saudi Arabia
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This study explores the optoelectronic and nonlinear optical properties of cross-shaped derivatives through calculating the electronic band structures, optical properties, and NLO susceptibilities of compounds 1-3. The results highlight the potential applications of these compounds as efficient optoelectronic materials and stress the importance of central core modifications on their NLO susceptibilities.
In the present investigation, we use a dual computational approach (at single molecular and solid-state levels) to explore the optoelectronic and nonlinear optical (NLO) properties of cross-shaped derivatives. The solid-state electronic band structures of the compounds 1-3 (the derivatives of tetracarboxylic acid in cross-shaped having the core of benzene (1), pyrazinoquinoxaline (2), and tetrathiafulvalene (3)) are calculated. The calculated band gaps for compounds 1-2 are found to be direct bad gaps and compound 3 to be indirect bad gap with energy gaps of 2.749, 1.765, and 0.875 eV, respectively. The important optical properties including refractive index, absorption coefficients, loss functions, and extinction coefficient of these semiconductors are calculated at bulk level to seek their potential applications as efficient optoelectronic materials. Additionally, we use the Lorentz approximation to calculate the third-order NLO susceptibilities of compounds 1-3 using the molecular hyperpolarizability and solid-state parameters. The calculated third-order NLO susceptibilities of compounds 1-3 are found to be 6.92x10(-12), 64.0x10(-12), and 26.3x10(-12) esu, respectively. Thus, the present study not only provides a way to connect the calculated third-order molecular NLO polarizability to NLO susceptibilities for compounds 1-3 through Lorentz approximation but also highlights the importance of central core modifications on their NLO susceptibilities.Graphical abstract
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