Electronic band structure of layers within meta generalized gradient approximation of density functionals

Patra, Abhilash; Patra, Bikash; Constantin, Lucian A.; Samal, Prasanjit

doi:10.1103/physrevb.102.045135

Cited by 24 publications

(37 citation statements)

References 79 publications

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“…The ignorable difference between the measured and calculated bandgaps should be attributed to the inaccurate description of the eigenvalues for the electronic states in DFT calculations, [ 29 ] and the well‐known underestimation of generalized gradient approximation (GGA) functionals. [ 30 ] This great thickness‐dependent bandgap property demonstrated that penta ‐PdPSe had a stronger layer‐dependent bandgap compared with most 2D materials, [ 15,31–33 ] which could be attributed to the strong interlayer interactions, similar to other 2D NTMMs, such as PtS 2 , [ 34 ] PdSe 2 , [ 35 ] Ta 2 PdS 6 , [ 36 ] and PtTe 2 . [ 37 ]…”

Section: Resultsmentioning

confidence: 99%

Penta‐PdPSe: A New 2D Pentagonal Material with Highly In‐Plane Optical, Electronic, and Optoelectronic Anisotropy

Zhang

Zhu

et al. 2021

Advanced Materials

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Due to their low‐symmetry lattice characteristics and intrinsic in‐plane anisotropy, 2D pentagonal materials, a new class of 2D materials composed entirely of pentagonal atomic rings, are attracting increasing research attention. However, the existence of these 2D materials has not been proven experimentally until the recent discovery of PdSe2. Herein, penta‐PdPSe, a new 2D pentagonal material with a novel low‐symmetry puckered pentagonal structure, is introduced to the 2D family. Interestingly, a peculiar polyanion of [SePPSe]4− is discovered in this material, which is the biggest polyanion in 2D materials yet discovered. Strong intrinsic in‐plane anisotropic behavior endows penta‐PdPSe with highly anisotropic optical, electronic, and optoelectronic properties. Impressively, few‐layer penta‐PdPSe‐based phototransistor not only achieves excellent electronic performances, a moderate electron mobility of 21.37 cm2 V−1 s−1 and a high on/off ratio of up to 108, but it also has a high photoresponsivity of ≈5.07 × 103 A W−1 at 635 nm, which is ascribed to the photogating effect. More importantly, penta‐PdPSe also exhibits a large anisotropic conductance (σmax/σmax = 3.85) and responsivity (Rmax/Rmin = 6.17 at 808 nm), superior to most 2D anisotropic materials. These findings make penta‐PdPSe an ideal material for the design of next‐generation anisotropic devices.

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Section: Resultsmentioning

confidence: 99%

Penta‐PdPSe: A New 2D Pentagonal Material with Highly In‐Plane Optical, Electronic, and Optoelectronic Anisotropy

Zhang

Zhu

et al. 2021

Advanced Materials

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“…Besides substitution of carbon with isovalent atoms, the semimetallic band gap of graphene can also be modified to a semiconducting band gap by saturating the extra electron present at each carbon site. 6 This is possible by terminating each carbon atom with an atom missing an electron to complete the outer shell, e.g., hydrogen or halogens such as fluorine or chlorine. The saturated graphene systems have two conformations, chair-like and boat-like.…”

Section: Resultsmentioning

confidence: 99%

Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals

et al. 2021

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The experimental and theoretical realization of two-dimensional (2D) materials is of utmost importance in semiconducting applications. Computational modeling of these systems with satisfactory accuracy and computational efficiency is only feasible with semilocal density functional theory methods. In the search for the most useful method in predicting the band gap of 2D materials, we assess the accuracy of recently developed semilocal exchange–correlation (XC) energy functionals and potentials. Though the explicit forms of exchange–correlation (XC) potentials are very effective against XC energy functionals for the band gap of bulk solids, their performance needs to be investigated for 2D materials. In particular, the LMBJ [ 32097004 J. Chem. Theory Comput. 2020 16 2654 ] and GLLB-SC [ 115106 Phys. Rev. B 2010 82 ] potentials are considered for their dominance in bulk band gap calculation. The performance of recently developed meta generalized gradient approximations, like TASK [ 033082 Phys. Rev. Res. 2019 1 ] and MGGAC [ 155140 Phys. Rev. B 2019 100 ], is also assessed. We find that the LMBJ potential constructed for 2D materials is not as successful as its parent functional, i.e., MBJ [ 226401 19658882 Phys. Rev. Lett. 2009 102 ] in bulk solids. Due to a contribution from the derivative discontinuity, the band gaps obtained with GLLB-SC are in a certain number of cases, albeit not systematically, larger than those obtained with other methods, which leads to better agreement with the quasi-particle band gap obtained from the GW method. The band gaps obtained with TASK and MGGAC can also be quite accurate.

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“…Higher-level approximations that are currently applicable to solid-state systems for up to several hundreds of atoms include metaGGA functionals (Tran-Blaha [ 78 ] and SCAN [ 79 ] are among the most popular implementations) as well as range-separated hybrid functionals, such as HSE [ 80 ]. The inclusion of these xc potentials in DFT enables unprecedented levels of accuracy, especially in predicting electronic gaps, effective masses, and optical absorption energies [ 81 , 82 , 83 , 84 , 85 , 86 ]. For details about these functionals and their implementation in the various DFT packages, we refer interested readers to the original works cited above.…”

Section: Methodsmentioning

confidence: 99%

Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode Materials

Cocchi

Saßnick

2021

Micromachines

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Ab initio quantum–mechanical methods are well-established tools for material characterization and discovery in many technological areas. Recently, state-of-the-art approaches based on density-functional theory and many-body perturbation theory were successfully applied to semiconducting alkali antimonides and tellurides, which are currently employed as photocathodes in particle accelerator facilities. The results of these studies have unveiled the potential of ab initio methods to complement experimental and technical efforts for the development of new, more efficient materials for vacuum electron sources. Concomitantly, these findings have revealed the need for theory to go beyond the status quo in order to face the challenges of modeling such complex systems and their properties in operando conditions. In this review, we summarize recent progress in the application of ab initio many-body methods to investigate photocathode materials, analyzing the merits and the limitations of the standard approaches with respect to the confronted scientific questions. In particular, we emphasize the necessary trade-off between computational accuracy and feasibility that is intrinsic to these studies, and propose possible routes to optimize it. We finally discuss novel schemes for computationally-aided material discovery that are suitable for the development of ultra-bright electron sources toward the incoming era of artificial intelligence.

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Electronic band structure of layers within meta generalized gradient approximation of density functionals

Cited by 24 publications

References 79 publications

Penta‐PdPSe: A New 2D Pentagonal Material with Highly In‐Plane Optical, Electronic, and Optoelectronic Anisotropy

Penta‐PdPSe: A New 2D Pentagonal Material with Highly In‐Plane Optical, Electronic, and Optoelectronic Anisotropy

Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals

Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode Materials

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