DFT study of novel K2SnGeX6 and Rb2SnGeX6 (X=Cl,Br,I) predicts cubic stability, direct bandgaps 0.64-1.44 eV, ductility, and ZT up to 2.4 at 1000 K for K2SnGeI6.
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First-principles study of designed LiMgZr2H12 predicts ambient-pressure Tc of 72.76 K and 5.36 wt% gravimetric hydrogen storage.
DFT calculations predict Li2InBiX6 (X=Cl,Br,I) double perovskites are thermodynamically stable with direct bandgaps of 1.7-1.1 eV, strong visible/IR absorption, and promising thermoelectric and photocatalytic performance for energy conversion.
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First-Principles Study of Novel Lead-Free Double Perovskite \b{eta}2SnGeX6 (\b{eta} = K, Rb; X = Cl, Br, I) for thermomechanical, optoelectronic and outstanding thermoelectric applications
DFT study of novel K2SnGeX6 and Rb2SnGeX6 (X=Cl,Br,I) predicts cubic stability, direct bandgaps 0.64-1.44 eV, ductility, and ZT up to 2.4 at 1000 K for K2SnGeI6.
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Ambient and Pressure Dependent Superconductivity with Hydrogen Storage Potential in Quaternary Hydride LiMgZr2H12: A Comprehensive First-principles Insights
First-principles study of designed LiMgZr2H12 predicts ambient-pressure Tc of 72.76 K and 5.36 wt% gravimetric hydrogen storage.
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Tailoring the Optoelectronic, Photocatalytic, Thermoelectric and Thermodynamic Properties of Halides Li2InBiX6 (X = Cl, Br, I) for Energy Conversion: A DFT Study
DFT calculations predict Li2InBiX6 (X=Cl,Br,I) double perovskites are thermodynamically stable with direct bandgaps of 1.7-1.1 eV, strong visible/IR absorption, and promising thermoelectric and photocatalytic performance for energy conversion.