Journal ArticleDOI
Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells
TLDR
In this paper, four novel (A2- ǫ-A1-D-A 1-A2) type molecules namely NIDCS1, NIDC2, NIDS3, and NIDS4 having central donor core (1,4-dimethoxybenzene) and endcapped bis(2-(5-(4-(N-(2-ethylhexyl)1,8-naphthalimide)yl) acceptors linked via thiophene spacer have been designed.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2021-10-01. It has received 31 citations till now. The article focuses on the topics: Organic solar cell & Density functional theory.read more
Citations
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Journal ArticleDOI
Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells.
Muhammad Waqas,Javed Iqbal,Rana Farhat Mehmood,Sahar Javaid Akram,Ahmed Shawky,Muhammad Raheel,Ehsan Ullah Rashid,Rasheed Ahmad Khera +7 more
TL;DR: In this paper , five new molecules were designed by substitution of the different notable acceptor fragments in the MO-IDIC-2F molecule, along with the addition of the "[1, 2, 5] thiadiazolo[3, 4-d] pyridazine" spacer moieties between donor core and newly substituted acceptor groups.
Journal ArticleDOI
Enhancement in non-linear optical properties of Graphitic Carbon Nitride (C2N) by doping Superalkali (Li3O): A DFT Study
Talha Ishfaq,Rasheed Ahmad Khera,Saba Zahid,Umer Yaqoob,Rao Aqil Shehzad,Khurshid Ayub,Javed Iqbal +6 more
TL;DR: In this paper , a systematized analysis of the electronic as well as the nonlinear optical properties of carbon nitride (C2N) doped with superalkali (Li3O) has been investigated through density functional theory (DFT) methods of B3lyP, LC-BLYP, and CAM-B3LYP at 6-31G (d,p) basis set.
Journal ArticleDOI
End-group Modification of terminal acceptors on benzothiadiazole-based BT2F-IC4F molecule to establish efficient organic solar cells
Muhammad Waqas,N. M. A. Hadia,Mahmoud M. Hessien,Javed Iqbal,Gaber A.M. Mersal,Shanza Hameed,Ahmed Shawky,Z. Aloui,Mahmoud A. A. Ibrahim,Rasheed Ahmad Khera +9 more
TL;DR: In this article , seven novel molecules were created to improve the working of Fullerene-free organic solar cells (OSCs) by utilizing an end-capped modification approach, and the Optoelectronic properties of all these A2-D-A1-d-A2 type molecules were evaluated with the help of density functional theory along with its time-dependent approach.
Journal ArticleDOI
DFT study of OLi3 and MgF3 Doped Boron Nitride with Enhanced Nonlinear Optical Behavior
Saqib Shafiq,Huan Yu,Rao Aqil Shehzad,Muhammad Yaseen,Khurshid Ayub,Ali Raza Ayub,Javed Iqbal,Khaled Mahmoud,Zeinhom M. El-Bahy +8 more
TL;DR: In this paper, the electrical and optical properties of superalkali (OLi3) and superhalogen (MgF3) doped boron nitride nanocage are investigated.
Journal ArticleDOI
DFT study of OLi3 and MgF3 doped boron nitride with enhanced nonlinear optical behavior
TL;DR: In this article , the electrical and optical properties of superalkali (OLi3) and superhalogen (MgF3) doped boron nitride nanocage are investigated.
References
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Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
Journal ArticleDOI
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
TL;DR: In this article, a new hybrid exchange-correlation functional named CAM-B3LYP is proposed, which combines the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.
Journal ArticleDOI
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Jeng-Da Chai,Martin Head-Gordon +1 more
TL;DR: The re-optimization of a recently proposed long-range corrected hybrid density functional, omegaB97X-D, to include empirical atom-atom dispersion corrections yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions.
Journal Article
Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections
TL;DR: Chai and Head-Gordon as discussed by the authors proposed a long-range corrected (LC) hybrid density functional with Damped Atom-Atom Dispersion corrections, which is called ωB97X-D.
Journal ArticleDOI
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
Carlo Adamo,Vincenzo Barone +1 more
TL;DR: In this paper, a modification of the exchange functional introduced by Perdew and Wang was proposed, which significantly enlarges its field of applications and allows to obtain remarkable results both for covalent and noncovalent interactions.