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Optoelectronic properties of naphtho[2, 1-b:6, 5-b′]difuran derivatives for photovoltaic application: a computational study

Chaudhry, A. R. and Ahmed, R. and Irfan, A. and Mohamad, M. and Muhammad, S. and Ul Haq, B. and Al-Sehemi, A. G. and Al-Douri, Y. (2016) Optoelectronic properties of naphtho[2, 1-b:6, 5-b′]difuran derivatives for photovoltaic application: a computational study. Journal Of Molecular Modeling, 22 (10). pp. 1-13. ISSN 1610-2940

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Official URL: http://dx.doi.org/10.1007/s00894-016-3121-y

Abstract

Some important optoelectronic properties of naphtho[2,1-b:6,5-b′]difuran (DPNDF) and its two derivatives have been limelighted by applying the density functional theory (DFT). Due to their low cost, high stability and earth abundance, the DPNDF and its derivatives are considered as potential organic semiconductor materials for their optoelectronics applications. Highly proficient derivatives are obtained systematically by attaching –CN (cyanide) to DPNDF at various sites. Our calculations indicate that DPNDF has a wide and direct band gap with an energy gap of 3.157 eV. Whereas the band gaps of its derivatives are found to be decreased by 88 meV for derivative “a” and 300 meV for derivative “b” as a consequence of p orbitals present in C and N atoms in derivative structures. The narrowing of the energy gap and density of states for the derivatives of DPNDF in the present investigation suggest that energy gap can be engineered for desirable optoelectronic applications via derivatives designing. Furthermore, their obtained results for optical parameters such as the dielectric and conductivity functions, reflectivity, refractive index, and the extinction coefficients endorses their aptness for optoelectronic applications.

Item Type:Article
Uncontrolled Keywords:band structure, density of states, dielectric function
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:70151
Deposited By: Narimah Nawil
Deposited On:30 Nov 2017 07:58
Last Modified:30 Nov 2017 07:58

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