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

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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.

Real part of dielectric function for derivative “b”

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Acknowledgments

The authors would like to acknowledge the support of the King Khalid University (KKU) for this research through a grant RCAMS/KKU/001-16 under the (Research Center for Advanced Materials Science) at King Khalid University, Kingdom of Saudi Arabia. Also, R. Ahmed is grateful to the Ministry of the Education/Universiti Teknologi Malaysia (UTM) for providing funding via project Q.J130000.2526.06H15 for the successful execution of this project.

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Authors and Affiliations

  1. Department of Physics, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia

    Aijaz Rasool Chaudhry, Shabbir Muhammad & Bakhtiar Ul Haq

  2. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310, Johor, Malaysia

    Aijaz Rasool Chaudhry, R. Ahmed & Mazmira Mohamad

  3. Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia

    Aijaz Rasool Chaudhry, Ahmad Irfan, Shabbir Muhammad & Abdullah G. Al-Sehemi

  4. Department of Chemistry, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia

    Ahmad Irfan & Abdullah G. Al-Sehemi

  5. Department of Physics, Sungkyunkwan University, Suwon, 440-746, South Korea

    Bakhtiar Ul Haq

  6. Unit of Science and Technology, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia

    Abdullah G. Al-Sehemi

  7. Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000, Kangar, Perlis, Malaysia

    Y. Al-Douri

  8. Department of Physics, Faculty of Science, University of Sidi-Bel-Abbes, Sidi-Bel-Abbes, 22000, Algeria

    Y. Al-Douri

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  1. Aijaz Rasool Chaudhry
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  2. R. Ahmed
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  3. Ahmad Irfan
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  4. Mazmira Mohamad
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  7. Abdullah G. Al-Sehemi
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  8. Y. Al-Douri
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Correspondence to Aijaz Rasool Chaudhry or R. Ahmed.

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Chaudhry, A.R., Ahmed, R., Irfan, A. et al. Optoelectronic properties of naphtho[2, 1-b:6, 5-b′]difuran derivatives for photovoltaic application: a computational study. J Mol Model 22, 248 (2016). https://doi.org/10.1007/s00894-016-3121-y

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