Optoelectronic properties of naphtho[2, 1-b:6, 5-b']difuran derivatives for photovoltaic application: a computational study.
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. Graphical Abstract Real part of dielectric function for derivative "b".
Department of Physics, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia. aijaz_bwp27@hotmail.com.|Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310, Johor, Malaysia. aijaz_bwp27@hotmail.com.|Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia. aijaz_bwp27@hotmail.com.
Aijaz Rasool
AR
Chaudhry
Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310, Johor, Malaysia. rashidahmed@utm.my.
R
R
Ahmed
Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia.|Department of Chemistry, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia.
Ahmad
A
Irfan
Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310, Johor, Malaysia.
Mazmira
M
Mohamad
Department of Physics, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia.|Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia.
Shabbir
S
Muhammad
Department of Physics, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia.|Department of Physics, Sungkyunkwan University, Suwon, 440-746, South Korea.
Bakhtiar
B
Ul Haq
Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia.|Department of Chemistry, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia.|Unit of Science and Technology, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia.
Abdullah G
AG
Al-Sehemi
Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000, Kangar, Perlis, Malaysia.|Department of Physics, Faculty of Science, University of Sidi-Bel-Abbes, Sidi-Bel-Abbes, 22000, Algeria.
Y
Y
Al-Douri
Band structure; Density of states; Dielectric function; Optoelectronics; Wide Bandgap semiconductors
Chem Asian J. 2007 Dec 3;2(12):1492-504
17973284
Phys Rev B Condens Matter. 1992 Sep 15;46(11):6671-6687
10002368
Chem Commun (Camb). 2012 Apr 4;48(27):3318-20
22361897
J Am Chem Soc. 2012 Mar 28;134(12):5448-51
22413837
Angew Chem Int Ed Engl. 2010 Jul 12;49(30):5037-40
20572240
Chem Commun (Camb). 2011 Feb 21;47(7):1976-8
21165466
Nat Mater. 2006 Aug;5(8):605-13
16880804
Chem Commun (Camb). 2014 Jan 21;50(6):679-81
24281551
Phys Rev B Condens Matter. 1993 Mar 1;47(9):4863-4872
10006644
Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
9944570
Chem Commun (Camb). 2012 Jun 14;48(47):5892-4
22569818
Chem Rev. 2009 Mar 11;109(3):897-1091
19228015
J Am Chem Soc. 2012 Apr 11;134(14):6177-90
22372611
Chem Rev. 2007 Apr;107(4):1296-323
17378616
Phys Rev B Condens Matter. 1992 Jun 15;45(23):13244-13249
10001404
Phys Rev B Condens Matter. 1991 Mar 15;43(8):6796-6799
9998133
Phys Rev B Condens Matter. 1993 Apr 15;47(16):10142-10153
10005121
Phys Rev B Condens Matter. 1993 Aug 15;48(7):4978
10021600
Angew Chem Int Ed Engl. 2005 Jan 28;44(6):850-2
15619251
Adv Mater. 2010 Mar 26;22(12):1331-45
20437478
J Org Chem. 2005 Feb 18;70(4):1147-53
15704946
J Am Chem Soc. 2007 Oct 3;129(39):11902-3
17850088
Chem Rev. 2007 Apr;107(4):953-1010
17428022
Phys Rev B Condens Matter. 1990 Apr 15;41(11):7892-7895
9993096
Annu Rev Phys Chem. 2016 May 27;67:587-616
27090844
Proc Natl Acad Sci U S A. 2004 Jul 6;101(27):9966-70
15226508
J Am Chem Soc. 2010 Feb 24;132(7):2148-50
20121137
Chem Rev. 2009 Nov;109(11):5868-923
19785455
J Mol Model. 2015 Feb;21(2):27
25631921