Fabrication, characterization, TD-DFT, optical and electrical properties of poly (aniline-co-para nitroaniline)/ZrO2 composite for solar cell applications

다국어 초록 (Multilingual Abstract)

A novel ZrO2-(aniline (AN) and p-nitroaniline (PNAn)) copolymer hybrid nanocomposite [An + PNAn/ZrO2]NC as a powder was synthesized and prepared as a thin film using the Sol-Gel spin coating tool.
Optical energy bandgaps calculated by Tauc’s equation are 2.307 eV and 1.711 eV for the[An + PNAn]BD as a blend and [An + PNAn/ZrO2]NC films, respectively. Whereas the bandgaps calculatedby DFT (DMol3) are 2.396 eV and 1.696 eV for the [An + PNAn]BD and [An + PNAn/ZrO2]NC films, respectively.
The blend and hybrid nanocomposite films exhibit non-ohmic current-voltage (I–V) behavior. Atlow temperatures, the conduction mechanism in [An + PNAn]BD is Schottky emission, but the Poole–Frenkel effect is prominent in ZrO2-doped films at high temperatures. The simulated values for the opticalproperties produced by CATSTEP in DFT are in good agreement with the experimental results. The photovoltaicbehavior of the solar cell was investigated. The fill factor ranged from 18.59 to 51.82 %, and thepower conversion efficiency ranged from 4.275 to 7.125 % at illumination intensities of 60 and 240 mW/cm2, respectively. The computed negative values of EHOMO and ELUMO energies revealed the product stabilityas isolated molecules matrix. The values of the optical energy gap indicate that the products are insemiconductors range.

참고문헌 (Reference)

1 L. Zhu, 8 : 16788-16799, 2018

2 C. Zhu, 4 : 10715-10721, 2016

3 M. Pavan, 132 : 549-556, 2015

4 S. Khalili, 741 : 139031-, 2022

5 D. Kim, 484 : 229254-, 2021

6 A. Ghosh, 123343 : 2020

7 M. H. Alaaeddin, 102 : 318-332, 2019

8 H. J. Yoon, 27 : 11358-11365, 2016

9 M. S. Zoromba, 104 : 109947-, 2020

10 M. S. Zoromba, 28 : 842-848, 2017

11 A. S. Al-Hussaini, 52 : 1089-11069, 2013

12 M. S. Zoromba, 120 : 20-29, 2017

13 S. Sagar, 49 : 995-1006, 2015

14 R. da Rocha Rodrigues, 102277-, 2020

15 M. Bassyouni, 43 : 1439-1444, 2012

16 A. F. Al-Hossainy, 48 : 8107-8115, 2019

17 L. Wang, 48 : 604-606, 2019

18 M.R. Eid, 1-26, 2021

19 Y. Gao, 503 : 178-185, 2017

20 X. Tu, 109 : 4053-4063, 2005

21 J. D. J. Figueroa-Lara, 10 : 1135-, 2017

22 S. A. Mahmoud, 182 : 109777-, 2020

23 A. D. Becke, 96 : 2155-2160, 1992

24 B. Miehlich, 157 : 200-206, 1989

25 C. Lee, 37 : 785-, 1988

26 A. F. Al-Hossainy, 28 : 2572-2583, 2018

27 H. K. Thabet, 105 : 109915-, 2020

28 S. Sahoo, 54 : 205-217, 2017

29 A. F. Al-Hossainy, 78 (78): 670-683, 2019

30 A. K. Sarkar, 12 : 241-247, 2019

31 N. Meisser, 45 : 1229-1245, 2007

32 K. Fischer, 48 : 664-672, 1963

33 M. H. Abdel-Aziz, 32 : 2588-2596, 2021

34 N. Baghdadi, 13 : 278-, 2021

35 M. S. Zoromba, 111 : 110621-, 2021

36 J. A. Rodriguez, 85 : 247-254, 2003

37 A. Ibrahim, 238 : 1-13, 2018

38 A. F. Al-Hossainy, 30 : 1365-1380, 2019

39 S. M. S. Abdel-Hamid, 24 : 4585-, 2019

40 D. T. Reis, 77 : 3443-3456, 2020

41 P. Mori-Sanchez, 119 : 11001-11004, 2003

42 P. Demir, 1134 : 404-415, 2017

43 A. Abed-Elmageed, 109 : 110378-, 2020

44 T. Taha, 76 : 4769-4784, 2019

45 A. H. Mohamad, 6 : 115332-, 2019

46 S. Kaya, 58 : 528-535, 2016

47 S. Kaya, 65 : 522-529, 2016

48 Y. Kato, 47 : 2722-, 2008

49 A. Benchaabane, 102 : 109829-, 2020

50 A. Abd-Elmageed, 99 : 109593-, 2020

51 A. F. Al-Hossainy, 12 : 2853-2863, 2019

52 I. Kacem, 125 : 1-9, 2019

53 I. Topolniak, 145 : 52-59, 2017

54 F. F. Muhammad, 26 : 521-529, 2015

55 A. F. Al-Hossainy, 1156 : 83-90, 2018

56 M. S. Zoromba, 231 : 34-43, 2017

57 A. F. Al-Hossainy, 39 : 209-222, 2016

58 J. B. Coulter, 255 : 1700393-, 2018

59 X. Li, 323 : 128681-, 2020

60 M. S. Zoromba, 125 : 1-10, 2019

61 A. F. Al-Hossainy, 38 : 13-23, 2015

62 H. Qu, 161 : 261-268, 2012

63 S. Chen, 7 : 4350-4362, 2019

64 S. M. Ibrahim, 31 : 8690-8704, 2020

65 A. F. Al-Hossainy, 789 : 670-683, 2019

66 M. Abkowitz, 83 : 2670-2676, 1998

67 A. Naz, 55 : 171-198, 2016

68 S. U. Khan, 49 : 26-34, 2013

69 M. B. M. Sudha, 32 : 624-631, 2014

70 P. C. Ma, 41 : 1345-1367, 2010

71 M. Monti, 50 : 2453-2464, 2012

72 G. -L. Yuan, 95 : 252904-, 2009

73 Xin Fang ; Yunting Xi ; He Jia ; Chuang Chen ; Yisong Wang ; Yanli Song ; Tao Du, "Tetragonal zirconia based ternary ZnO-ZrO2-MOx solid solution catalysts for highly selective conversion of CO2 to methanol at High reaction temperature" 한국공업화학회 88 : 268-277, 2020

74 박승빈 ; 이무성 ; 박민, "Study on lowering the percolation threshold of carbon nanotube-filled conductive polypropylene composites" 한국탄소학회 15 (15): 117-124, 2014

75 Sungmin Cho ; Dongkyu Kim ; Yeongkyu Yun ; Jeongyeon Lee ; Taeshik Earmme ; SungYong Seo ; Choongik Kim, "Solid cross linked-poly(ethylene oxide) electrolyte gate dielectrics for organic thin-film transistors" 한국공업화학회 92 : 303-308, 2020

76 Vasudeva Reddy Minnam Reddy ; Mohan Reddy Pallavolu ; Phaneendra Reddy Guddeti ; Sreedevi Gedi ; Kishore Kumar Yarragudi Bathal Reddy ; Babu Pejjai ; 김우경 ; Thulasi Ramakrishna Reddy Kotte ; 박진호, "Review on Cu2SnS3, Cu3SnS4, and Cu4SnS4 thin films and their photovoltaic performance" 한국공업화학회 76 : 39-74, 2019

77 M.H. Abdel-Aziz ; E-S.Z. El-Ashtoukhy ; M.Sh. Zoromba ; M. Bassyouni ; G.H. Sedahmed, "Removal of nitrates from water by electrocoagulation using a cell with horizontally oriented Al serpentine tube anode" 한국공업화학회 82 : 105-112, 2020

78 N. Burak Kiremitler ; Abidin Esidir ; Zehra Gozutok ; Ahmet Turan Ozdemir ; M. Serdar Onses, "Rapid fabrication of high-performance transparent electrodes by electrospinning of reactive silver ink containing nanofibers" 한국공업화학회 95 : 109-119, 2021

79 B.D. Cullity, "Elements of X-Ray Diffraction" Prentice-Hall Inc 2001

80 황규효 ; 김두헌 ; 최민희 ; 한재필 ; 문두경, "Effect of side chain position and conformation of quinacridone–quinoxaline based conjugated polymers on photovoltaic properties" 한국공업화학회 34 : 66-75, 2016

81 김두헌 ; 전성재 ; 한용운 ; 김영훈 ; 양남규 ; 이형석 ; 문두경, "Design and synthesis of the quinacridone-based donor polymers for application to organic solar cells" 한국공업화학회 101 : 135-143, 2021

82 Abdel-Aziz Mohamed Helmy ; El-Ashtoukhy Elsayed Zakaria ; Bassyouni Mohamed ; Al-Hossainy Ahmed Farouk ; Fawzy Eman M. ; Abdel-Hamid Shereen M. S. ; Zoromba Mohamed Shafick, "DFT and experimental study on adsorption of dyes on activated carbon prepared from apple leaves" 한국탄소학회 31 (31): 863-878, 2021

83 Ahmed F. Al-Hossainy ; Amal Y. Sediq ; Safwat A. Mahmoud, "Combined experimental and DFT-TDDFT characterization studies of crystalline mesoporous-assembled [ZrO2]NPs and [DPPP+Gly/ZrO2]C nanocomposite thin film" 대한금속·재료학회 17 (17): 188-206, 2021

84 Tunmise Ayode Otitoju ; Patrick Ugochukwu Okoye ; Guanting Chen ; Yang Li ; Martin Onyeka Okoye ; San-xi Li, "Advanced ceramic components: Materials, fabrication, and applications" 한국공업화학회 85 : 34-65, 2020