article · Solid State Communications
Computational modeling using Density Functional Theory has revealed the structural, elastic, electronic, optical, and thermoelectric characteristics of germanium-based fluoroperovskites containing potassium, rubidium, or francium. The analysis demonstrates that all three compounds exhibit semiconductor behavior with direct energy bandgaps ranging from 1.98 eV to 2.14 eV, which widen as potassium is substituted by rubidium and francium. Mechanical assessments confirm that the materials are both stable and ductile. Evaluations of dielectric functions show low reflectivity alongside high absorption in the ultraviolet spectrum, reaching approximately 100,000 per centimetre. In addition, the materials demonstrate high electronic figure of merit values, highlighting their performance for heat and light management.
Identifying stable semiconductors that combine mechanical flexibility with strong optical absorption and heat-conversion capabilities is essential for advancing energy technologies. By determining the fundamental properties of these germanium-based fluoroperovskites, this computational work highlights alternative material candidates capable of driving more efficient solar, optical, and waste-heat recovery systems.
The findings point to potential uses in optoelectronic devices and thermoelectric energy conversion systems, which could be relevant to optical hardware manufacturers and clean energy developers. Because the study relies exclusively on density functional theory calculations without experimental synthesis or device testing, this work is at an early research stage and remains distant from practical commercial deployment.
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Structural, elastic, electronic, optical and thermoelectric properties of fluoroperovskites AGeF3 (A = K, Rb, and Fr) have been investigated using Density Functional Theory (DFT) implemented in Quantum Espresso code with GGA-PBE functional. Optimized lattice constants are 4.45 Å, 4.49 Å, and 4.60 Å for KGeF3, RbGeF3, and FrGeF3, respectively. The three compounds show semiconductor behavior and have direct energy bandgap (R→R). Energy gaps are tuned to slightly higher values as K is replaced by Rb and Fr, with energy gaps 1.98 eV, 2.02 eV, and 2.14 eV for the respective compounds. Investigation of their elastic properties reveals that the compounds are mechanically stable and ductile. The calculations of optical properties such as refractive index η(ω), extinction coefficient k(ω), reflectivity R(ω), and absorption coefficient α(ω) have all been performed using the dielectric function. The materials show very high absorption ∼ 105cm−1 and low reflection in the ultraviolet region, therefore, these materials are highly suitable for optoelectronic applications. Furthermore, these materials are crucial for thermoelectric applications due to their high electronic figure of merit (ZT) values.
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DOI: 10.1016/j.ssc.2023.115206
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