Exploring Stability, Mechanical, Optoelectronic, and Thermoelectric Characteristics of Halide Double Perovskites Li2YAuX6 (X = Br or I) for Energy Harvesting: A DFT and AIMD Approach
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DOI: 10.1002/qua.70103
Abstract: Herein, the structural features, mechanical stability, electronic response, optical properties, and thermoelectric aspects of Li2YAuX6 (X = Br or I) are examined via first‐principles computations. The Born‐Huang criterion, formation energy, and tolerance factor ensure the mechanical, thermal,… read more here.
Keywords: energy; stability; mechanical optoelectronic; optoelectronic thermoelectric ... See more keywords
Exploring the Stability of Mixed-Halide Vacancy-Ordered Quadruple Perovskites
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DOI: 10.1021/acs.chemmater.0c04951
Abstract: The structural and optical properties of the halide substitutions of Br– and I– into Cs4MIIMIII2Cl12 (MII = Cd2+, Mn2+; MIII = Bi3+, Sb3+) have been investigated. All compositions adopt the ⟨111⟩ l... read more here.
Keywords: exploring stability; mixed halide; stability mixed; vacancy ordered ... See more keywords