Topological nature in cubic phase of perovskite CsPbI 3 : By DFT

Afsari, Mahsa; Boochani, Arash; Hantezadeh, Mohammadreza; Elahi, Seyed Mohammad

doi:10.1016/j.ssc.2017.04.014

Cited by 39 publications

(22 citation statements)

References 27 publications

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“…To know the nature of the gap we plot the band structure in Figure 4. The BiFeO 3 has direct band gap (X‐X) with E g = 2.5 eV 24 . This value is reasonable compared to the experimental value 2.5 eV 39,45,46 …”

Section: Resultssupporting

confidence: 82%

“…In this approach, we used the full potential linearized augmented plane wave (FP‐LAPW) method implemented in code WIEN2K 19,20 . The exchange and correlation energy was processed by PBE‐GGA as well as the Becke‐Johnson modified exchange potential (TB‐mBJ) to correct the gap's energy 21‐24 . The exchange correlation given by mBJ is:

U_{χ, σ}^{mBJ} ((), r) = {cU}_{χ, σ}^{BR} ((), r) + ((), 3 c - 2) \frac{1}{π} \sqrt{\frac{5}{12}} \sqrt{\frac{2 t_{σ} (r)}{ρ_{σ} (r)}}

where

ρ ((), r) = \sum_{i = 1}^{n_{σ}} {|ψ_{i, σ} (r)|}^{2}

is the electron density,

t_{σ} ((), r) = \frac{1}{2} \sum_{i = 1}^{n_{σ}} \nabla ψ_{i, σ}^{*} ((), r) \nabla ψ_{i, σ} ((), r)

is the kinetic energy and

U_{χ, σ}^{BR} ((), r) = - \frac{1}{b_{σ} ((), r)} ((), 1 - e^{- x_{σ} ((), r)} - \frac{1}{2} x_{σ} ((), r) e^{- x_{σ} ((), r)})

is the Becke‐Roussel (BR potential 25 that has been proposed to model the Coulomb potential created by the exchange hole.…”

Section: Methodsmentioning

confidence: 99%

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Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO ₃ thin films: First principle calculations and Monte Carlo study

2021

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Summary Monte Carlo simulations and the full‐potential linearized augmented plane wave (FP‐LAPW) method in the framework of density functional theory (DFT) are applied to investigate the quantum efficiency, ferroelectric, and photovoltaic properties. We have used the generalized Perdew Burke Ernzerhof gradient approximation (PBE‐GGA) as well as the Becke‐Johnson modified exchange potential (TB‐mBJ) to correct the gap's energy. The gap energy results of 2.5 eV obtained using mBJ are reasonable compared to the available experimental data (2.5 eV). The difference energy ∆E between the magnetic configurations EFM and EAFM of Fe was calculated. The BiFeO3 possesses the insulating ground state and G‐type antiferromagnetic ordering. The value of the magnetic moment was compared with the values obtained using experience and theory. The quantum efficiency (EQE), the short‐circuit current and open circuit voltage are investigated using ab‐initio calculations. The polarization, dielectric susceptibility and hysteresis loops are investigated using the Monte Carlo simulations for several thin films of BiFeO3.

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Section: Resultssupporting

confidence: 82%

U_{χ, σ}^{mBJ} ((), r) = {cU}_{χ, σ}^{BR} ((), r) + ((), 3 c - 2) \frac{1}{π} \sqrt{\frac{5}{12}} \sqrt{\frac{2 t_{σ} (r)}{ρ_{σ} (r)}}

where

ρ ((), r) = \sum_{i = 1}^{n_{σ}} {|ψ_{i, σ} (r)|}^{2}

is the electron density,

t_{σ} ((), r) = \frac{1}{2} \sum_{i = 1}^{n_{σ}} \nabla ψ_{i, σ}^{*} ((), r) \nabla ψ_{i, σ} ((), r)

is the kinetic energy and

U_{χ, σ}^{BR} ((), r) = - \frac{1}{b_{σ} ((), r)} ((), 1 - e^{- x_{σ} ((), r)} - \frac{1}{2} x_{σ} ((), r) e^{- x_{σ} ((), r)})

is the Becke‐Roussel (BR potential 25 that has been proposed to model the Coulomb potential created by the exchange hole.…”

Section: Methodsmentioning

confidence: 99%

Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO ₃ thin films: First principle calculations and Monte Carlo study

2021

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“…Our calculations were made within the framework of the Density functional theory (DFT), in which the exchange‐correlation potential was chosen in the generalized gradient approximation (GGA). Afsari et al in their work reported that the band gap of CsPbI 3 evaluated using GGA approximation was in good agreement with experimental results. However, on the inclusion of the spin‐orbital coupling (SOC) due to the large size of the lead atom, the theoretical band gap was found to decrease (becomes less than 1 eV).…”

Section: Introductionsupporting

confidence: 60%

A Novel Route for Fabrication of Stable CsPbI₃ Perovskite Thin Film by Thermal Evaporation

Gupta¹,

Palakkandy

Syrotyuk

et al. 2019

ChemistrySelect

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Perovskite thin films hold promise as a potential candidate for high efficiency solar cells. In recent years, a wealth of results has been published on CsPbI3 thin films. However, most of the literature reports that CsPbI3 perovskite films are prone to aging where black colored CsPbI3 films with cubic lattice change to yellow colored films with orthorhombic lattice upon exposure to ambient conditions. This poor stability presents itself as a major challenge in utilization of CsPbI3 for device applications. This manuscript presents an alternate route for fabricating stable CsPbI3 thin films using thermal evaporation. Experimentally, our samples were found to be stable, visually and structurally, over a period of six months. Even annealing of the samples did not induce structural changes.

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“…All of these compounds are normal insulators (NI) under ambient conditions [11,12]. Employing a continuum model, primarily applicable for (Bi, Sb) 2 (Se, Te) 3 family, Freeman et al [7,13] have suggested that by tuning certain interaction parameters, TI phase can be realized in CsPbI 3 and CsSnI 3 [13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Second-neighbor electron hopping and pressure induced topological quantum phase transition in insulating cubic perovskites

Kashikar

Khamari

Nanda

2018

Phys. Rev. Materials

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Perovskite structure is one of the five symmetry families suitable for exhibiting topological insulator phase. However, none of the halides and oxides stabilizing in this structure exhibit the same. Through density functional calculations on cubic perovskites (CsSnX3; X = Cl, Br, and I), we predict a band insulator -Dirac semimetal -topological insulator phase transition with uniform compression. With the aid of a Slater-Koster tight binding Hamiltonian, we show that, apart from the valence electron count, the band topology of these perovksites is determined by five parameters involving electron hopping among the Sn-{s, p} orbitals. These parameters monotonically increase with pressure to gradually transform the positive band gap to a negative one and thereby enable the quantum phase transition. The universality of the mechanism of phase transition is established by examining the band topology of Bi based oxide perovskites. Dynamical stability of the halides against pressure strengthens the experimental relevance.

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Topological nature in cubic phase of perovskite CsPbI 3 : By DFT

Cited by 39 publications

References 27 publications

Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO ₃ thin films: First principle calculations and Monte Carlo study

Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO ₃ thin films: First principle calculations and Monte Carlo study

A Novel Route for Fabrication of Stable CsPbI₃ Perovskite Thin Film by Thermal Evaporation

Second-neighbor electron hopping and pressure induced topological quantum phase transition in insulating cubic perovskites

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Topological nature in cubic phase of perovskite CsPbI 3 : By DFT

Cited by 39 publications

References 27 publications

Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO 3 thin films: First principle calculations and Monte Carlo study

Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO 3 thin films: First principle calculations and Monte Carlo study

A Novel Route for Fabrication of Stable CsPbI3 Perovskite Thin Film by Thermal Evaporation

Second-neighbor electron hopping and pressure induced topological quantum phase transition in insulating cubic perovskites

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Product

Resources

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Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO ₃ thin films: First principle calculations and Monte Carlo study

Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO ₃ thin films: First principle calculations and Monte Carlo study

A Novel Route for Fabrication of Stable CsPbI₃ Perovskite Thin Film by Thermal Evaporation