Pressure‐dependent
            <scp>elasto‐mechanical</scp>
            stability and thermoelectric properties of
            <scp>
              MYbF
              <sub>3</sub>
            </scp>
            (M = Rb, Cs) materials for renewable energy

Ullah, Rehan; Reshak, A.H.; Ali, Malak Azmat; Khan, Afzal; Murtaza, G.; AL‐Anazy, Murefahmana; Althib, Hind; Flemban, Tahani H.

doi:10.1002/er.6408

Cited by 54 publications

(12 citation statements)

References 65 publications

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“…Moreover, the density functional theory method has been proven to be one of the most efficient and accurate methods in the calculations of perovskite structures. 19–23…”

Section: Introductionmentioning

confidence: 99%

Defect calculations using a combined SCAN and hybrid functional in γ-CsPbI₃

Wang

Tse

Boyko

et al. 2022

Phys. Chem. Chem. Phys.

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“…Moreover, the density functional theory method has been proven to be one of the most efficient and accurate methods in the calculations of perovskite structures. 19–23…”

Section: Introductionmentioning

confidence: 99%

Defect calculations using a combined SCAN and hybrid functional in γ-CsPbI₃

Wang

Tse

Boyko

et al. 2022

Phys. Chem. Chem. Phys.

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“…A vacuum of 30 Å was provided along c-direction to avoid the effect of interlayer interaction. It has been shown that the DFT method is considered to be one of the most accurate methods for calculating the electronic structure of solids [ 54 , 55 , 56 ].…”

Section: Methodsmentioning

confidence: 99%

NO2 Physical-to-Chemical Adsorption Transition on Janus WSSe Monolayers Realized by Defect Introduction

Tang

et al. 2023

Molecules

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As is well known, NO2 adsorption plays an important role in gas sensing and treatment because it expands the residence time of compounds to be treated in plasma–catalyst combination. In this work, the adsorption behaviors and mechanism of NO2 over pristine and Se-vacancy defect-engineered WSSe monolayers have been systematically investigated using density functional theory (DFT). The adsorption energy calculation reveals that introducing Se vacancy acould result in a physical-to-chemical adsorption transition for the system. The Se vacancy, the most possible point defect, could work as the optimum adsorption site, and it dramatically raises the transferred-electron quantities at the interface, creating an obviously electronic orbital hybridization between the adsorbate and substrate and greatly improving the chemical activity and sensing sensitivity of the WSSe monolayer. The physical-to-chemical adsorption transition could meet different acquirements of gas collection and gas treatment. Our work broadens the application filed of the Janus WSSe as NO2-gas-sensitive materials. In addition, it is found that both keeping the S-rich synthetic environments and applying compression strain could make the introduction of Se vacancy easier, which provides a promising path for industrial synthesis of Janus WSSe monolayer with Se vacancy.

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“…The density functional theory (DFT) method has proven to be one of the most accurate methods for the computation of the electronic structure of solids. [44][45][46][47][48][49][50] All the calculations were implemented using the Vienna Ab initio Simulation Package (VASP 5.4.4) based on DFT adopting the projector augmentedwave method (PAW). 51,52 The generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) has been selected to approximate the exchange-correlation energy.…”

Section: Calculation Of Electronic Densitiesmentioning

confidence: 99%

Methylpiperazine based 0D chiral hybrid lead halides for second harmonic generation

et al. 2022

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Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF ₃ (M = Rb, Cs) materials for renewable energy

Abstract: Pressure-dependent elasto-mechanical, thermoelectric and thermodynamic properties of two direct band gap halide perovskites MYbF 3 (M = Rb, Cs) have been investigated using density functional theory calculations. These

Cited by 54 publications

References 65 publications

Defect calculations using a combined SCAN and hybrid functional in γ-CsPbI₃

Defect calculations using a combined SCAN and hybrid functional in γ-CsPbI₃

NO2 Physical-to-Chemical Adsorption Transition on Janus WSSe Monolayers Realized by Defect Introduction

Methylpiperazine based 0D chiral hybrid lead halides for second harmonic generation

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Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF 3 (M = Rb, Cs) materials for renewable energy

Abstract: Pressure-dependent elasto-mechanical, thermoelectric and thermodynamic properties of two direct band gap halide perovskites MYbF 3 (M = Rb, Cs) have been investigated using density functional theory calculations. These

Cited by 54 publications

References 65 publications

Defect calculations using a combined SCAN and hybrid functional in γ-CsPbI3

Defect calculations using a combined SCAN and hybrid functional in γ-CsPbI3

NO2 Physical-to-Chemical Adsorption Transition on Janus WSSe Monolayers Realized by Defect Introduction

Methylpiperazine based 0D chiral hybrid lead halides for second harmonic generation

Contact Info

Product

Resources

About

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF ₃ (M = Rb, Cs) materials for renewable energy

Defect calculations using a combined SCAN and hybrid functional in γ-CsPbI₃

Defect calculations using a combined SCAN and hybrid functional in γ-CsPbI₃