Spirofluorene based small molecules as an alternative to traditional non-fullerene acceptors for organic solar cells

被引:27
作者
Abbas, Mazhar [1 ]
Ali, Usman [1 ,2 ,3 ]
Faizan, Muhammad [3 ]
Siddique, Muhammad Bilal Ahmed [4 ]
机构
[1] Univ Agr Faisalabad, Dept Chem, Faisalabad 38040, Pakistan
[2] Chinese Acad Sci, Inst Chem, Key Labs Organ Solids, Beijing Natl Labs Mol Sci, Beijing 100190, Peoples R China
[3] Univ Chinese Acad Sci, Beijing 100190, Peoples R China
[4] Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China
关键词
Spirofluorene; Non-fullerene acceptors; Thiophene; Density functional theory; Density of states; FUNCTIONALS;
D O I
10.1007/s11082-020-02672-3
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
Nowadays, world is moving from conventional energy sources to non-conventional energy sources like solar energy, wind power, hydropower and those energy sources which can be regenerate as they are consumes. The current share of solar energy in global energy production is substantially increasing due to its cheap source as compared to conventional sources. With the passage of time, scientist's developed large variety of solar cells but now demand for solar cells (SCs) is to develop new, cheap and more technologically advance low cost small molecule based organic solar cells with non-fullerene acceptors for mass production at industrial scale. Herein current research work, we designed four Spirofluorene based 3D configurated small molecules (M1-M4) and evaluated its different optoelectronic properties by using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). After this theoretical study, we believes that this study would be beneficial in future investigations of donor-acceptor type materials for organic photovoltaic devices.
引用
收藏
页数:14
相关论文
共 30 条
  • [1] Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters:: The mPW and mPW1PW models
    Adamo, C
    Barone, V
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (02) : 664 - 675
  • [2] Designing indaceno thiophene-based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches
    Ajmal, Maryam
    Ali, Usman
    Javed, Ayesha
    Tariq, Amina
    Arif, Zufishan
    Iqbal, Javed
    Shoaib, Muhammad
    Ahmed, Tanveer
    [J]. JOURNAL OF MOLECULAR MODELING, 2019, 25 (10)
  • [3] Molecular designing of naphthalene diimide based fullerene-free small organic solar cell - Acceptors with high photovoltaic performance by density functional theory
    Ali, Usman
    Javed, Ayesha
    Ramzan, Hina
    Shoaib, Muhammad
    Raza, Ali
    Khalil, Muhammad Tahir
    Cheng, Shi-Bo
    Iqbal, Javed
    [J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2020, 228
  • [4] Designing difluoro substituted benzene ring based fullerene free acceptors for small Naphthalene Di-Imide based molecules with DFT approaches
    Ali, Usman
    Javed, Ayesha
    Amanullah
    Shoaib, Muhammad
    Kashif, Muhammad
    Raza, Ali
    Cheng, Shi-Bo
    Iqbal, Javed
    [J]. OPTICAL AND QUANTUM ELECTRONICS, 2019, 51 (10)
  • [5] Molecular designing of four high performance pyrazine-based non-fullerene acceptor materials with naphthalene diimide-based small organic solar cells
    Ali, Usman
    Javed, Ayesha
    Tallat, Aqsa
    Iqbal, Javed
    Raza, Ali
    [J]. JOURNAL OF MOLECULAR MODELING, 2019, 25 (02)
  • [6] Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches
    Amanullah
    Ali, Usman
    Ans, Muhammad
    Iqbal, Javed
    Iqbal, Muhammad Adnan
    Shoaib, Muhammad
    [J]. JOURNAL OF MOLECULAR MODELING, 2019, 25 (08)
  • [7] [Anonymous], 2009, GAUSSIAN 09 PROGRAMM
  • [8] [Anonymous], 2008, GAUSSVIEW 5
  • [9] Barone V, 1998, J COMPUT CHEM, V19, P404, DOI 10.1002/(SICI)1096-987X(199803)19:4<404::AID-JCC3>3.0.CO
  • [10] 2-W