article · Molecules
Inorganic halide perovskites offer appealing optical, electronic, and stability characteristics in humid and high-temperature settings. Computational methods based on density functional theory evaluated the electronic, optical, thermoelectric, and elastic behaviours of cesium lead bromide doped with varying amounts of rubidium. The calculations demonstrate that these materials possess a direct energy bandgap that initially increases with rubidium content up to a doping level of 0.75, before declining at full rubidium substitution. Analysis of optical constants, including dielectric function, absorption, refractive index, and conductivity, confirmed strong optical response across the spectrum. When temperatures reach 800 Kelvin, both thermal and electrical conductivities increase across tested formulations. The heavily doped compound shows potential for ultraviolet devices, whereas formulations without rubidium or with complete rubidium substitution display narrower bandgaps suited to absorbing energy across visible and ultraviolet ranges.
Perovskites are critical materials for next-generation energy and sensing technologies. By using computational modelling to understand how rubidium doping alters the fundamental electronic and thermal behaviours of lead bromide perovskites, researchers can tailor materials for improved resilience and performance in challenging environmental conditions, such as high heat and humidity.
This research could inform the design of ultraviolet detectors and solar cells by identifying optimal doping levels for targeted light absorption and electrical conduction. Potential users include semiconductor and optoelectronic device developers seeking heat-tolerant materials. The work relies entirely on computational density functional theory calculations, placing it at an early stage of research that requires physical synthesis and laboratory testing before practical commercialisation.
AI-generated from the published abstract. Always read the original work before citing.
Inorganic halide perovskites of the type AMX3, where A is an inorganic cation, M is a metal cation, and X is a halide anion, have attracted attention for optoelectronics applications due to their better optical and electronic properties, and stability, under a moist and elevated temperature environment. In this contribution, the electronic, optical, thermoelectric, and elastic properties of cesium lead bromide, CsPbBr3, and Rb-doped CsPbBr3, were evaluated using the density functional theory (DFT). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke, and Ernzerhof (PBE) was employed for the exchange–correlation potential. The calculated value of the lattice parameter is in agreement with the available experimental and theoretical results. According to the electronic property results, as the doping content increases, so does the energy bandgap, which decreases after doping 0.75. These compounds undergo a direct band gap and present an energies gap values of about 1.70 eV (x = 0), 3.76 eV (x = 0.75), and 1.71 eV (x = 1). The optical properties, such as the real and imaginary parts of the dielectric function, the absorption coefficient, optical conductivity, refractive index, and extinction coefficient, were studied. The thermoelectric results show that after raising the temperature to 800 K, the thermal and electrical conductivities of the compound RbxCs1−xPbBr3 increases (x = 0, 0.25, 0.50 and 1). Rb0.75Cs0.25PbBr3 (x = 0.75), which has a large band gap, can work well for applications in the ultraviolet region of the spectrum, such as UV detectors, are potential candidates for solar cells; whereas, CsPbBr3 (x = 0) and RbPbBr3 (x = 1), have a narrow and direct band gap and outstanding absorption power in the visible ultraviolet energy range.
This page summarises published work. The authoritative version sits with the publisher.
DOI: 10.3390/molecules28072880
Is something wrong with this record? Report it or request removal.
Discussion
Have you built on this work, tried to replicate it, or seen it applied in practice? Share what you know. Verified researchers and MARATTO™ domain experts can open a discussion, and any member can reply. Contributions are reviewed before they appear.
No discussion yet. Open the first thread.
New to MARATTO™? Create a free account.
