Physical and optoelectronic properties of double halide perovskites A2CuSbX6 (A = Cs, Rb, K; X  = Cl, Br, I) based on first principles calculations

Tang, Tianyu; Tang, Yan-Lin

doi:10.1016/j.chemphys.2023.111897

Cited by 30 publications

(2 citation statements)

References 64 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Noh et al also demonstrated that mixing 20%-29% Br into CH 3 NH 3 PbI 3 would improve solar cell stability while maintaining efficiency [18]. Double perovskites also increase the stability [19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

McKinney

et al. 2023

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

Perovskite solar cells based on hybrid organic-inorganic lead halide materials have attracted immense interest in recent years due to their enhanced power conversion efficiency. However, the toxic lead element and unstable property of the material limit their applications. With first-principles calculations based on density functional theory, we studied a series of ten lead-free perovskite materials made of cesium, tin, and halogen elements, chlorine (Cl), bromine (Br), and iodine (I). We found that the relative concentrations of the halogen atoms determine the crystal structures and the relative stability of the halide perovskites. Chlorine tends to increase the structural stability, while iodine plays the role of reducing the band gaps of the mixed halide perovskites. Considering the stability and the requirement of suitable band gaps, we identify that, among the ten lead-free halide perovskites, CsSnCl2I, CsSnBr2I, CsSnClBrI, CsSnClI2, CsSnBrI2, and CsSnI3 are the appropriate choices for solar cell applications.

show abstract

Section: Introductionmentioning

confidence: 99%

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

McKinney

et al. 2023

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

show abstract

“…For example, substitution with the larger Rb + and Cs + cations led to a decrease in the bandgap energy and an increase in the absorption coefficient, while substitution with the smaller K + cations had the opposite effect. In addition to affecting the optical properties, A-site substitution can also impact the stability and conductivity of double perovskites [22]. For instance, the substitution of the A-site cation in Cs 2 AgBiBr 6 with the larger Rb + cation has been shown to increase the suitability of the material under illumination, while also enhancing its electrical conductivity [23].…”

Section: Introductionmentioning

confidence: 99%

Lead free A₂NaInI₆ (A = Cs, Rb, K) double perovskites for optoelectronic and thermoelectric applications

Mustafa,

Nawaz,

Noor

et al. 2024

Phys. Scr.

View full text Add to dashboard Cite

Alkali metal substitution in double perovskites is an appropriate approach to deliberate tuning of band edges which play a vital role in bandgap engineering of emerging semiconducting materials. Here we tuned the optoelectronic behavior by carefully engineering the band edges in A2NaInI6 (A=Cs, Rb, K) systems and by tuning the alkali atoms at A site using density functional theory based WIEN2K code. First of all, the unit cell is relaxed to find the optimized lattice parameters. The substitution of smaller-sized cation at the A site leads to the reduction in lattice parameter which shifts the absorption edge towards a shorter wavelength and reduces the bandgap energy. The value of bandgap energy is noticed at 1.60 eV for Cs2NaInI6 which increases to 1.65 and 1.70 eV for Rb2NaInI6 and K2NaInI6 respectively. The computation of the elastic constant’s dependent modulus of elasticity and the Pugh and Poisson ratio confirm their brittle nature. Their viability for solar-thermoelectric generators is carried out by computing the temperature-dependent transport parameters using the BoltzTrap code showing the potential of these systems for solar thermoelectric generators.

show abstract

Ab Initio Study of Structural, Electronic, Optical, and Thermoelectric Properties of Cs₂(Li/Na)GaI₆ for Green Energy Applications

Sk,

Gourav,

Ghosh

2024

Physica Status Solidi (b)

View full text Add to dashboard Cite

The recent year has witnessed a flurry of activities in investigating the promising electronic, optical, and transport properties of lead‐free double perovskite halides. In the present work, the structural, electronic, optical, and transport properties of Cs2(Li/Na)GaI6 are carefully examined. The predicted negative formation energy, absence of imaginary frequency in the phonon spectra, and ab‐initio molecular dynamics calculations show that they are thermodynamically stable. Additionally, electronic studies employing generalized gradient approximation (GGA)–Perdew–Burke–Ernzerhof (PBE) + modified Becke‐Johnson + spin‐orbit coupling reveal that Cs2(Li/Na)GaI6 exhibits a direct bandgap, with values of 1.24 eV for Cs2LiGaI6 and 1.39 eV for Cs2NaGaI6. The exceptional optical properties, including a high absorption coefficient (105 cm−1) and excellent optical conductivity with low reflectivity across the entire UV–visible range, indicate that Cs2(Li/Na)GaI6 are promising materials for solar cell applications. Moreover, the ultralow thermal conductivity, high Seebeck coefficient, and substantial electrical conductivity of Cs2(Li/Na)GaI6 result in a high figure of merit over the temperature range of 200–600 K. Thus, Cs2(Li/Na)GaI6 shows strong potential as both photovoltaic and thermoelectric materials.

show abstract

Physical and optoelectronic properties of double halide perovskites A2CuSbX6 (A = Cs, Rb, K; X = Cl, Br, I) based on first principles calculations

Cited by 30 publications

References 64 publications

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

Lead free A₂NaInI₆ (A = Cs, Rb, K) double perovskites for optoelectronic and thermoelectric applications

Ab Initio Study of Structural, Electronic, Optical, and Thermoelectric Properties of Cs₂(Li/Na)GaI₆ for Green Energy Applications

Contact Info

Product

Resources

About

Physical and optoelectronic properties of double halide perovskites A2CuSbX6 (A = Cs, Rb, K; X = Cl, Br, I) based on first principles calculations

Cited by 30 publications

References 64 publications

First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I3−x−y for solar cell applications

First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I3−x−y for solar cell applications

Lead free A2NaInI6 (A = Cs, Rb, K) double perovskites for optoelectronic and thermoelectric applications

Ab Initio Study of Structural, Electronic, Optical, and Thermoelectric Properties of Cs2(Li/Na)GaI6 for Green Energy Applications

Contact Info

Product

Resources

About

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

Lead free A₂NaInI₆ (A = Cs, Rb, K) double perovskites for optoelectronic and thermoelectric applications

Ab Initio Study of Structural, Electronic, Optical, and Thermoelectric Properties of Cs₂(Li/Na)GaI₆ for Green Energy Applications