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First-Principles Calculations On The Electronic Structure, Mechanical, Vibrational, And Thermal Properties Of The Ca₃Bin Antiperovskite Alloy, Reem Maher Mohamad

Theses

Antiperovskites are the counterparts of perovskites. They have diverse properties that make them physically rich and technologically relevant. In the recent years, the alkaline earth based antiperovskites, especially the ones with small semiconductor bandgap, have captured tremendous attention due to their properties which make them efficient to be used in optoelectronic and thermoelectric applications. In this thesis, we are shading light on the alkaline antiperovskite 𝐶𝑎₃𝐵𝑖𝑁 due to its narrow bandgap. Thus, it can be considered as a promising candidate for thermoelectric and optoelectronic applications. Specifically, it is used to harvest waste thermal energy into electricity at low …