Onsite and intersite electronic correlations in the Hubbard model for halide perovskites

Yang, Jiyuan; Zhu, Tianyuan; Liu, Shi

doi:10.1103/physrevb.106.195159

Cited by 12 publications

(8 citation statements)

References 94 publications

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“…Figure 2 plots the band The accuracy of DFT is limited by the approximations to the exchange-correlation energy functional, and PBE functionals is known to underestimate the band gap by around 40%. However, many studies on various semiconductors and insulators such as Si, Ge, GaAs, ZnO, NiO and halide perovskite have shown that the band gaps would increase significantly by more than 30% when considering the modifications by applying the extended Hubbard model [36][37][38][39][40]. In doing so, the consistency of the DFT calculations with experimental observations can be greatly improved.…”

Section: Model and Methodsmentioning

confidence: 99%

Tuning of excitons in phosphorene atomic chains

Huang,

Zhong,

Sheng

et al. 2023

J. Phys.: Condens. Matter

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An universal scaling between exciton binding energy and band gap was ﬁrst discovered in two-dimensional semiconductors such as graphene derivatives, various TMDs, and black phosphorus [ PRL 115, 066403 (2015); 118, 266401 (2017) ], and later extended to quasi one-dimensional systems such as carbon nanotubes and graphene nanoribbons. In this work we study the excitonic states in phosphorene atomic chains by using the exact diagonalization method and show that the linear scaling between the exciton binding energy (Ex) and quasiparticle shift (∆qs) can be easily tuned by the dielectric environment. In the presence of weak screening, Ex is seen to increase with ∆qs and exhibits a similar scaling as those 2D materials. As the screening becomes stronger, however, the dependence is found to be reversed, i.e., Ex now decreases when ∆qs increases. More interestingly, we also reveal that Ex may even become nearly constant, independent on the system dimension and ∆qs when the screening reaches a certain strength. These abnormal scaling relations are attributed to the complex nature of excitons in the strongly correlated one-dimensional system.

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Section: Model and Methodsmentioning

confidence: 99%

Tuning of excitons in phosphorene atomic chains

Huang,

Zhong,

Sheng

et al. 2023

J. Phys.: Condens. Matter

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“…Previous studies have demonstrated that for a wide range of materials, ACBN0 and eACBN0 have improved accuracy over PBE and are on par with advanced methods such as the Heyd-Scuseria-Ernzerhof (HSE) hybrid density functional and GW approximations but at a lower cost. 38,59,66,68,69 Particularly for low-dimensional materials, the reliability of HSE that assumes a fixed dielectric screening is not justified. 70 The inclusion of self-consistent Hubbard parameters helps to capture the rapid variation in Coulomb screening in low dimensions.…”

Section: Electronic Properties Of X 3 Of Ga 2 Sementioning

confidence: 99%

One dimensional ferroelectric nanothreads with axial and radial polarization

Huang

Zhu

et al. 2023

Nanoscale Horiz.

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“…Particularly for covalent semiconductors (e. g., Si and GaAs), the band gaps predicted with eACBN0 are much better than PBE values, and are comparable with advanced methods such as the Heyd-Scuseria-Ernzerhof (HSE) hybrid density functional and GW approximations but at a PBE-level computational cost. 50,52,53 As shown in Fig. 4a small and may be associated with larger leakage currents at high electric fields.…”

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confidence: 91%

Semiconducting nonperovskite ferroelectric oxynitride designed ab initio

Yu¹,

Huang²,

Ke³

et al. 2023

Preprint

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Recent discovery of HfO 2 -based and nitride-based ferroelectrics that are compatible to the semiconductor manufacturing process have revitalized the field of ferroelectricbased nanoelectronics. Guided by a simple design principle of charge compensation and density functional theory calculations, we discover HfO 2 -like mixed-anion materials, TaON and NbON, can crystallize in the polar P ca2 1 phase with a strong thermodynamic driving force to adopt anion ordering spontaneously. Both oxynitrides possess large remnant polarization, low switching barriers, and unconventional negative piezoelectric effect, making them promising piezoelectrics and ferroelectrics. Distinct from HfO 2 that has a wide band gap, both TaON and NbON can absorb visible light and have high charge carrier mobilities, suitable for ferroelectric photovoltaic and photocatalytic applications. This new class of multifunctional nonperovskite oxynitride containing economical and environmentally benign elements offer a platform to design and optimize high-performing ferroelectric semiconductors for integrated systems.

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Onsite and intersite electronic correlations in the Hubbard model for halide perovskites

Cited by 12 publications

References 94 publications

Tuning of excitons in phosphorene atomic chains

Tuning of excitons in phosphorene atomic chains

One dimensional ferroelectric nanothreads with axial and radial polarization

Semiconducting nonperovskite ferroelectric oxynitride designed ab initio

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