Exploring the potential of lead-free double perovskites K2BBiBr6 (B=Cu, Ag) for advanced optoelectronic and thermoelectric applications: A DFT study DOI
Aissani Ali, Besbes Anissa, Djelti Radouan

et al.

Modern Physics Letters B, Journal Year: 2025, Volume and Issue: unknown

Published: March 29, 2025

In this study, we investigate the properties of double perovskite compounds K 2 CuBiBr 6 and AgBiBr using density functional theory semi-classical Boltzmann transport theory. Our goal is to identify materials optimized for optoelectronic thermoelectric applications. The electronic property analysis shows that exhibit semiconductor behavior, with indirect bandgap values 1.73[Formula: see text]eV 2.83[Formula: text]eV, respectively. compounds’ energetic structural stability demonstrated by their tolerance factor negative formation cohesive energies. Moreover, full compliance Born elastic criteria confirms resilience deformation. optical properties, including dielectric function, absorption coefficient, reflectivity, refractive index, reveal high coefficients exceeding [Formula: text] in visible range over text]cm[Formula: near-UV region. Their low around 20% spectrum, results a notable improvement light absorption, thus significantly increasing efficiency light-to-electricity conversion, which highly beneficial photovoltaic cells. High Seebeck coefficients, electrical conductivity, merit make these promising candidates power generation cooling

Language: Английский

Exploring the potential of lead-free double perovskites K2BBiBr6 (B=Cu, Ag) for advanced optoelectronic and thermoelectric applications: A DFT study DOI
Aissani Ali, Besbes Anissa, Djelti Radouan

et al.

Modern Physics Letters B, Journal Year: 2025, Volume and Issue: unknown

Published: March 29, 2025

In this study, we investigate the properties of double perovskite compounds K 2 CuBiBr 6 and AgBiBr using density functional theory semi-classical Boltzmann transport theory. Our goal is to identify materials optimized for optoelectronic thermoelectric applications. The electronic property analysis shows that exhibit semiconductor behavior, with indirect bandgap values 1.73[Formula: see text]eV 2.83[Formula: text]eV, respectively. compounds’ energetic structural stability demonstrated by their tolerance factor negative formation cohesive energies. Moreover, full compliance Born elastic criteria confirms resilience deformation. optical properties, including dielectric function, absorption coefficient, reflectivity, refractive index, reveal high coefficients exceeding [Formula: text] in visible range over text]cm[Formula: near-UV region. Their low around 20% spectrum, results a notable improvement light absorption, thus significantly increasing efficiency light-to-electricity conversion, which highly beneficial photovoltaic cells. High Seebeck coefficients, electrical conductivity, merit make these promising candidates power generation cooling

Language: Английский

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