Oxidation of InP nanowires: a first principles molecular dynamics study

Berwanger, Mailing; Schoenhalz, Aline L.; Santos, Cláudia Lange dos; Piquini, Paulo

doi:10.1039/c6cp05901e

Cited by 3 publications

(1 citation statement)

References 32 publications

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“…GGA-1/2 has enhanced the band gap by 24.52%. DFT-1/2 was also used to calculate the electronic structures of 2D materials, such as Ge-based 2D compounds [155], 2D group-IV allotropes and alloys [299,300], 2D MoS 2 [301], black phosphorus [302], borophene [303], single-walled carbon nanotubes [304], Si nanowires [305], InGaN nanowires [306], InP nanowires [307], GaP and GaN nanowires [308][309][310], MoS 2 /AlN van der Waals heterostructures [311], predicted new 2D materials [156,312], 2D Si(100) surfaces [313][314][315], 2D Si(111) surfaces [316][317][318][319], 2D SiGe [320], Si 1−x Ge x nanoribbons [321], 2D perovskites [322][323][324][325], 2D hexagonal BN [326,327], 2D GaN [328], 2D BP [329], AlN nanotubes [330], ZnO nanostructures [331], III-V quantum wells [332][333][334], borophene/C 4 N 4 heterojunctions [335], HfS 2 and TiS 2 monolayers [336], 2D PtTe 2 [337], 2D InSe-based heterostructures [338]…”

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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