Comparison of DFT functionals for prediction of band gap of conjugated polymers and effect of HF exchange term percentage and basis set on the performance

Arı, Hatice; Büyükmumcu, Zeki

doi:10.1016/j.commatsci.2017.06.012

Cited by 56 publications

(27 citation statements)

References 82 publications

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“…HLG energy is directly related to conductivity and reactivity of the bulk nanomaterials, and can be regarded as a significant parameter in the analysis of the adsorption process. It was found from previous works that, although PBEPBE functional is an appropriate method in the optimization of bulk systems under PBC method, however, underestimates HLG energies, whereas, HLG values obtained from B3LYP method are in more agreement with experimental data . HLG energies of isolated BN/BN(Al)/BN(Ga) have been calculated to be: 4.52/3.14/2.51 eV (PBEPBE), 6.28/4.62/3.94 eV (B3LYP), 7.99/6.65/5.96 eV (CAM−B3LYP) and 8.05/6.42/5.90 eV (M062X), respectively, and therefore, HLG trend of DFT functionals are: M062X > CAM−B3LYP > B3LYP > PBEPBE.…”

Section: Resultsmentioning

confidence: 84%

DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

2018

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In this work, the interactions of pristine, Al‐ and Ga‐doped single walled armchair (5,5) boron nitride nanotubes (BNNTs) with He, Ne, Ar and Kr rare gases (RGs) were fully investigated using several different density functional theory (DFT) functionals including pure‐GGA (PBEPBE), hybrid‐GGA (B3LYP), meta‐hybrid‐GGA (M062X) and long‐range‐corrected B3LYP (CAM−B3LYP) in combination with two 6–31G(d) and 6–311+G(d) basis sets. Natural bond orbital (NBO) and quantum theory of atoms in molecule (QTAIM) analyses were also performed to better understand the intermolecular interaction between RGs and nanotubes. The adsorption energies (Eads) indicate that RGs could be adsorbed on the surface of the BNNTs with the following trend: Ne > Kr > Ar > He. The Eads energies obtained using CAM−B3LYP method have also been found to be 13–18%, (for Ne−Kr) and 32–44% (for He−Ar) higher than those obtained from normal B3LYP functional. Moreover, analysis of the natural partial charges reveals the small charge transfer from RGs to BNNTs, which confirms the sensing of RGs by BNNTs. QTAIM analysis also supports the existence of close‐shell (non‐covalent) interactions between BNNTs and RGs. Generally, according to the obtained results, it can be concluded that, Al‐ and Ga‐doped BNNTs are remarkably more sensitive to RGs than pristine‐BNNT, and may be good candidates in designing new RG sensors.

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Section: Resultsmentioning

confidence: 84%

DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

2018

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“…The functional M06‐L used is assembled by using (c), (d), (e) whereas M06‐HF used is full HF exchange functional which is assembled by (c), (d), (e) and (f) . Therefore, the overall meta exchange‐correlation functional used are M06 L, M06, M06‐2X and M06‐HF . The range separator hybrid functionals, such as CAM−B3LYP, the long‐range corrected (LC) functionals ωB97, with ωB97X, and ωB97XD are used for the improvement of the results, which hold one extra parameter with the short‐range exchange.…”

Section: Methodsmentioning

confidence: 99%

NLO‐Phoric Emissive Quinoxaline Analog of Quinoline Yellow 54 and Z‐Scan Studies

Ayare

Rajeshirke

Sreenath³

et al. 2019

ChemistrySelect

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Quinoxaline derivative QY 54 A, an analog of commercially available C.I. (Colour index) Disperse Yellow 54 (quinoline derivative) is synthesized and confirmed by 1 H, 13 C NMR, LC-MS, and CHN analysis. It is emissive (512 nm) with a quantum yield (φ F ) = 0.34. The electrochemical properties of both the dyes were investigated using cyclic voltammetry (CV). The titled dyes are thermally stable (up to 350°C). A comprehensive study of linear and nonlinear optical (NLO) properties of commercial dye (QY 54) and its analog (QY 54 A) are performed by Z-scan and Density functional theory (DFT). The NLO (β o , γ o ) values obtained are compared with the NLO (β o , γ o ) values of urea.Ten different functionals are used to see the effect of %Hartree Fork (HF) exchange on computed NLO properties of both the dyes. The functional M06-HF (100% HF) and ωB97 (0-100% HF) perform better for evaluating NLO properties. The Z-scan and DFT result reveal that QY 54 A and QY54 are excellent NLOphores. The stability and enhancement in NLO properties of QY 54 A are due to electrophilicity index (ω), the Intramolecular charge transfer (ICT) character is confirmed by HOMO-LUMO study (2.19 eV), quinoid character (0.0230 A°) and molecular electrostatic potential (MEP) plots.[a] N. N. Ayare, M. Rajeshirke, Prof. N. Sekar

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“…However, quantitative estimation of NLO properties (ie, polarizability and hyperpolarizability parameters) is still a challenging job because of the fact that the performance of functionals needs to invariably benchmarked for a particular systems . To solve such genuine issues, it is mandatory to use the combination of functionals, which have the different Hartree‐Fock (HF) exchange percentage (%) to find out the proper functional to calculate NLO properties of desired molecule . As the percentage of HF exchange differs in the global hybrid (GH) functionals, which have impact on the validity of that particular functional to estimate the NLO properties .…”

Section: Introductionmentioning

confidence: 99%

“…As the percentage of HF exchange differs in the global hybrid (GH) functionals, which have impact on the validity of that particular functional to estimate the NLO properties . The “GH” functionals, which have a constant “HF” exchange percentage, became very useful as they perform well in electronic structure calculations . Inspite of vast popularity of GH functionals in the field of quantum chemistry calculations, there are drawbacks due to its exact HF exchange amount, which limits their use to calculate the hyperpolarizability parameters for a range of molecules .…”

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical investigation of linear and nonlinear optical properties of ethyl‐3‐hydroxy‐2‐napthoate azo dyes by solvatochromic, computational aspects, and Z‐scan technique

Yadav

Taware

Sreenath³

et al. 2020

J of Physical Organic Chem

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To investigate the effect of substituents in azo dyes on their nonlinear optical properties, four azo dyes were synthesized using ethyl‐3‐hydroxy‐2‐naphthoate as a coupler and characterized. The polarizability (α) and hyperpolarizability (β and γ) constants were determined by using solvatochromic and computational method. A group of global hybrid and range seperated hybrid functionals having different Hartree‐Fock exchange percentage were used to evaluate the NLO properties. The functional ωB97 and ωB97XD performed better in the determination of polarizability (α) and hyperpolarizability (β and γ), respectively. The observed results for polarizability and hyperpolarizability parameters were supported by highest occupied molecular orbital‐lowest unoccupied molecular orbital (HOMO‐LUMO) energy gap, Hammett‐coefficient (σ), excited‐state coefficients (σex), and hyper‐hardness (Γ) values. Third‐order NLO properties were analyzed by using Z‐scan technique. The –OCH3 substituted dye 4d shows higher value of molecular susceptibility (χ(3)), polarizability (α), and hyperpolarizability (β and γ) parameters among the studied azo dyes. They are likely to have the potential applications in optoelectronics and photonics.

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Comparison of DFT functionals for prediction of band gap of conjugated polymers and effect of HF exchange term percentage and basis set on the performance

Cited by 56 publications

References 82 publications

DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

NLO‐Phoric Emissive Quinoxaline Analog of Quinoline Yellow 54 and Z‐Scan Studies

Experimental and theoretical investigation of linear and nonlinear optical properties of ethyl‐3‐hydroxy‐2‐napthoate azo dyes by solvatochromic, computational aspects, and Z‐scan technique

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