A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)

P., D.; Singh, Y. T.; Chettri, B.; Houmad, M.; Patra, P. K.

doi:10.1007/s42823-020-00172-8

Cited by 20 publications

(6 citation statements)

References 58 publications

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“…Tao et al has reported the performance of DFT-1/2 in opening the bandgap in metal halide perovskites, comparable to that of GW 51 . Moreover, we are familiar with DFT-1/2 approach and reported increased band gap in our previous studies of 1D (6,1) single walled Carbon nanotube 52 and 2D hexagonal ZnSe 53 . At low temperature CsPbBr crystallizes in orthorhombic phase having space group Pnma .…”

Section: Computational Detailsmentioning

confidence: 97%

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

Ezzeldien

Al‐Qaisi

Alrowaili

et al. 2021

Sci Rep

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This work aims to test the effectiveness of newly developed DFT-1/2 functional in calculating the electronic and optical properties of inorganic lead halide perovskites CsPbBr3. Herein, from DFT-1/2 we have obtained the direct band gap of 2.36 eV and 3.82 eV for orthorhombic bulk and 001-surface, respectively. The calculated energy band gap is in qualitative agreement with the experimental findings. The bandgap of ultra-thin film of CsPbBr3 is found to be 3.82 eV, which is more than the expected range 1.23-3.10 eV. However, we have found that the bandgap can be reduced by increasing the surface thickness. Thus, the system under investigation looks promising for optoelectronic and photocatalysis applications, due to the bandgap matching and high optical absorption in UV–Vis (Ultra violet and visible spectrum) range of electro-magnetic(em) radiation.

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Section: Computational Detailsmentioning

confidence: 97%

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

Ezzeldien

Al‐Qaisi

Alrowaili

et al. 2021

Sci Rep

Self Cite

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“…Rai et al calculated the electronic structures for singlewall carbon nanotube using GGA and GGA-1/2 [298], yielding 0.371 eV and 0.462 eV band gaps, respectively. GGA-1/2 has enhanced the band gap by 24.52%.…”

Section: Electronic Structures For Nanostructuresmentioning

confidence: 99%

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Mao

Yan

Xue

et al. 2022

J. Phys.: Condens. Matter

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It is known that the Kohn-Sham eigenvalues do not characterize experimental excitation energies directly, and the band gap of a semiconductor is typically underestimated by local density approximation (LDA) of density functional theory (DFT). An embarrassing situation is that one usually uses LDA+U for strongly correlated materials with rectified band gaps, but for non-strongly-correlated semiconductors one has to resort to expensive methods like hybrid functionals or GW. In spite of the state-of-the-art meta-GGA functionals like TB09 and SCAN, methods with LDA-level complexity to rectify the semiconductor band gaps are in high demand. DFT-1/2 stands as a feasible approach and has been more widely used in recent years. In this work we give a detailed derivation of the Slater half occupation technique, and review the assumptions made by DFT-1/2 in semiconductor band structure calculations. In particular, the self-energy potential approach is verified through mathematical derivations. The aims, features and principles of shell DFT-1/2 for covalent semiconductors are also accounted for in great detail. Other developments of DFT-1/2 including conduction band correction, DFT+A-1/2, empirical formula for the self-energy potential cutoff radius, etc., are further reviewed. The relations of DFT-1/2 to hybrid functional, sX-LDA, GW, self-interaction correction, scissor’s operator as well as DFT+U are explained. Applications, issues and limitations of DFT-1/2 are comprehensively included in this review.

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“…Regarding m-SWCNTs, the literature reports both theoretical studies and experimental works. Theoretical investigations encompass a range of approaches, including first-principles numerical calculations , as well as analytical methods. , Most of the ab initio studies focused on the optical properties of semiconducting SWCNTs to predict their band gaps. − While there is some work concerning m-SWCNTs, a crucial aspect, namely, the contribution of intraband transitions that accounts for the metallic behavior of m-SWCNTs, is often missing . Movlarooy computed the dielectric functions for two metallic chiralities, (8,8) and (15,0); however, the trend of variations in optical properties as a function of diameter was not provided, making it difficult to extrapolate their behavior for other chiralities.…”

Section: Theory and Experimentsmentioning

confidence: 99%

Insights into the Need for Ab Initio Calculations to Accurately Predict the Optical Properties of Metallic Carbon Nanotubes Based on Experimental Confrontation

Baux,

Hermet,

Campidelli

et al. 2023

J. Phys. Chem. C

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In this article, we conduct comparative studies on the optical properties of metallic carbon nanotubes. First, we compare the complex dielectric constant predicted by an analytical model, the linear surface conductivity model, with ab initio calculations based on density functional theory. We highlight the similarities and differences between these two models, with the major discrepancy being the significantly different behavior of the plasma frequency with respect to the carbon nanotube diameter. In the second step, we compare the predictions of these models with experimental measurements of the dielectric function. We demonstrate that the screened plasma frequency serves as a reliable quantifier for distinguishing between the two models. In conclusion, we find that the ab initio calculations more accurately describe the optical properties of metallic carbon nanotubes compared with the commonly used linear surface conductivity model.

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A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT)

Cited by 20 publications

References 58 publications

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Insights into the Need for Ab Initio Calculations to Accurately Predict the Optical Properties of Metallic Carbon Nanotubes Based on Experimental Confrontation

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