Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of <i>ABX</i><sub>3</sub> halide perovskite

Sadok, Raouia Ben; Plugaru, N.; Birsan, A.; Kuncser, V.; Hammoutène, Dalila

doi:10.1002/qua.26172

Cited by 11 publications

(7 citation statements)

References 73 publications

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“…The valence band maximum (VBM) is formed by

Pb - 6 s

and

Br - 4 p

states, has antibonding character, and the

Br - 4 p

states are dominant; the conduction band minimum (CBM) is formed by

Pb - 6 s

and

Br - 4 p

states, as it was demonstrated in our previous work [ 50 ] and also reported in a study by Endres et al [ 51 ] Hence, the variation of the bandgap in all structures is essentially due to the variation of the Pb and Br states’ overlap. Therefore, in Figure 6 , we present the bandgap dependence on the PbBr bond length, for all studied phases.…”

Section: Resultsmentioning

confidence: 80%

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New Phase Transitions Driven by Soft Phonon Modes for CsPbBr₃: Density Functional Theory Study

Sadok

Hammoutène

Plugaru

2020

Physica Status Solidi (b)

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Using first‐principles lattice dynamics calculations, new phase transitions driven by soft phonon modes in CsPbBr3, from the high‐symmetry cubic structure Pm3m to hypothetical structures, are predicted. The structural, electronic, and dielectric properties of the new phases are determined. A ferroelectric phase with Pmc21 symmetry is found to be more stable than the experimentally observed phases. It is suggested that it is a good candidate as a ground state. It is demonstrated that the out‐of‐phase rotations of the PbBr6 octahedra determine a more stable crystal lattice than the in‐phase rotations. All predicted structures show semiconductor character, with bandgap values between 1.44 and 1.87 eV. The bandgap increases with increasing PbBr bond length and the angle of rotation of the PbBr6 octahedron. The dielectric tensor, Born effective charges, and spontaneous polarization are also calculated. The optical dielectric constant shows low sensitivity to unit cell volume and symmetry of the structures. The Born effective charges are sensitive to lattice symmetry, as they are related to the directions of charge transfer between ions, whereas the cell volume has no significant effect on their values. The infrared and Raman vibration modes of the three structures are also determined.

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“…The valence band maximum (VBM) is formed by

Pb - 6 s

and

Br - 4 p

states, has antibonding character, and the

Br - 4 p

states are dominant; the conduction band minimum (CBM) is formed by

Pb - 6 s

and

Br - 4 p

Section: Resultsmentioning

confidence: 80%

“…We note that the variation of the bandgap with distortion or the variation of atom species at the three crystallographic sites is explained in detail in studies by Ben Sadok and Huang. [ 50,54 ]…”

Section: Resultsmentioning

confidence: 99%

New Phase Transitions Driven by Soft Phonon Modes for CsPbBr₃: Density Functional Theory Study

Sadok

Hammoutène

Plugaru

2020

Physica Status Solidi (b)

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“…The VBM consists of Br 4 p states while the Ca 3 d orbitals are the major contributor of the CBM. The Cs atom had no significant contribution at VBM or CBM, which is also commonly observed in both s -block and p -block halide perovskites [ 27 , 36 ]. In the case of CsCaBr 3 with an antisite defect, a localized electronic defect is observed within the bandgap at the position L = 0.56 eV, higher than the VBM (see partial DOS plot in Figure 1 b and its magnified version in Figure 1 c).…”

Section: Resultsmentioning

confidence: 97%

“…It has been reported that shorter metal-halide bonds favor stronger antibonding interactions [ 43 ]. For instance, the Sn–Cl bond (2.81 Å) in CsSnCl 3 has a stronger antibonding interaction energy of 2.469 eV compared to 1.213 eV for the Pb–Cl (2.87 Å) bond in CsPbCl 3 [ 36 , 43 ]. Therefore, the shorter bond-length in the iodine trimer caused the defect-2 to form at the higher level on the bandgap when compared to defect-1.…”

Section: Resultsmentioning

confidence: 99%

Role of Chemistry and Crystal Structure on the Electronic Defect States in Cs-Based Halide Perovskites

2021

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The electronic structure of a series perovskites ABX3 (A = Cs; B = Ca, Sr, and Ba; X = F, Cl, Br, and I) in the presence and absence of antisite defect XB were systematically investigated based on density-functional-theory calculations. Both cubic and orthorhombic perovskites were considered. It was observed that for certain perovskite compositions and crystal structure, presence of antisite point defect leads to the formation of electronic defect state(s) within the band gap. We showed that both the type of electronic defect states and their individual energy level location within the bandgap can be predicted based on easily available intrinsic properties of the constituent elements, such as the bond-dissociation energy of the B–X and X–X bond, the X–X covalent bond length, and the atomic size of halide (X) as well as structural characteristic such as B–X–B bond angle. Overall, this work provides a science-based generic principle to design the electronic states within the band structure in Cs-based perovskites in presence of point defects such as antisite defect.

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“…It is well known that the electronic properties of a solid or compound are related to the electronic interactions between atoms and the atoms near the Fermi level (E F ). [68][69][70][71] To study the influence of TMs on the electronic properties of C40 CrSi 2 silicide, Figure 3 shows the calculated band structure of the C40 CrSi 2 and TM-doped C40 CrSi 2 silicide along the Brillouin zone in a high symmetrical direction. In this paper, it can be seen that the calculated indirect energy band of the parent C40 CrSi 2 silicide is 0.391 eV, which is in good agreement with the other theoretical results (0.3-0.35 eV).…”

Section: Panmentioning

confidence: 99%

First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi₂

Pan

2020

Int J of Quantum Chemistry

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Although CrSi 2 silicide is an attractive advanced functional material, the improvement of electronic and optical properties is still a challenge for its applications. Here, we apply the first-principles calculations to investigate the influence of transition metals (TMs) on the electronic and optical properties of C40 CrSi 2 silicide. Five possible TMs, Ti, V, Pd, Ag, and Pt, are considered in detail. The calculated results show that the additive metals Ti, V, Pd, and Pt are thermodynamically stable in C40 CrSi 2 because the calculated impurity formation energy of TM-doped C40 CrSi 2 is lower than zero. In particular, the V dopant is more thermodynamically stable than that of the other TMs. The calculated electronic structure shows that the band gap of C40 CrSi 2 is 0.391 eV, which is in good agreement with the other results. In particular, the additive TMs improve the electronic properties of C40 CrSi 2 due to the role of the d-state of TMs. Naturally, the additive TMs result in band migration (Cr-3d state and Si-3p state) from the valence band to the conduction band. Interestingly, the additive TMs lead to a red shift for optical adsorption of C40 CrSi 2 silicide. K E Y W O R D S alloying, C40 CrSi 2 , electronic properties, first-principles calculations, optical properties 1 | INTRODUCTION Transition metal (TM) silicides are attractive advanced functional materials due to their excellent electronic properties, good thermoelectric properties, high temperature strength, excellent oxidation resistance, etc. [1-13] For example, the previous works have shown that tungsten silicides are regarded as fascinating renewed thermoelectric or energy materials. [14-17] Molybdenum (Mo) or niobium (Nb) silicides are attractive hightemperature structural materials due to their high melting point, greater hardness, good thermodynamic stability, etc. [18-24] Recently, chromium silicide (CrSi 2) has received great attention as thermoelectric and storage energy materials. [25-27] It is well known that the overall performances of TM silicides or compounds are markedly influenced by their structural feature. [28-32] Regarding thermoelectric materials, Zhang and Wang have found that the higher anisotropy of electrical conductivity results in the thermoelectric properties of the hexagonal CrSi 2 , [33] while the narrow band gap of C40 CrSi 2 is 0.3 to 0.35 eV. Oader and Venkat prepared a CrSi 2 thermoelectric thin film using the magnetron sputtering method. [34] Furthermore, Mikami and Kinemuchi studied the microstructure and thermoelectric performance of WSi 2 on CrSi 2 silicide. [35] They found that the additive WSi 2 reduces the grain size of CrSi 2 and improves the ZT value of CrSi 2-based material. Regarding promising storage energy material, Menda and Ozdemir studied the capacitance voltage temperature (C-V-T) and current voltage temperature (I-V-T) of p-CrSi 2 /Si using the physical vapor deposition (CAPVD) method, [36] while the measured building voltage was about 0.7 V. Bhamu and Ahuja theoretically studied the electronic st...

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Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of ABX₃ halide perovskite

Cited by 11 publications

References 73 publications

New Phase Transitions Driven by Soft Phonon Modes for CsPbBr₃: Density Functional Theory Study

New Phase Transitions Driven by Soft Phonon Modes for CsPbBr₃: Density Functional Theory Study

Role of Chemistry and Crystal Structure on the Electronic Defect States in Cs-Based Halide Perovskites

First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi₂

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Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of ABX3 halide perovskite

Cited by 11 publications

References 73 publications

New Phase Transitions Driven by Soft Phonon Modes for CsPbBr3: Density Functional Theory Study

New Phase Transitions Driven by Soft Phonon Modes for CsPbBr3: Density Functional Theory Study

Role of Chemistry and Crystal Structure on the Electronic Defect States in Cs-Based Halide Perovskites

First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi2

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Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of ABX₃ halide perovskite

New Phase Transitions Driven by Soft Phonon Modes for CsPbBr₃: Density Functional Theory Study

New Phase Transitions Driven by Soft Phonon Modes for CsPbBr₃: Density Functional Theory Study

First‐principles investigation of structural, electronic, and optical properties of transition metal‐dopedC40 CrSi₂