DFT modeling techniques to understand the potential applicability of novel double perovskite semiconductor Ba2LuNbO6 for sustainable thermoelectrics and optoelectronic perspectives

Abstract

Searching for novel functional materials represents an important direction in the research and development of renewable energy. Herein, experimentally synthesised Ba2LuNbO6 (BLNO) host double perovskite has been theoretically computed by first principles techniques to understand its several physical properties like electronic-structure, mechanical behaviour, transport along with optical and thermal properties upon the basis of full potential linearized augmented plane wave (FP-LAPW) followed by density functional theory (DFT). First and foremost, the attempt was significant made to relax the molecular crystal structure of BLNO at an experimental lattice constant to evaluate its total ground state and cohesive energy (Ecoh) for descripting its required structural stability. After that, we have overseen its mechanical stability from the computation of second order elastic constants (SOEC's). Later on, the electronic properties of this alloy have been executed within the two potential schemes like Perdew-Burke Generalized gradient approximation (PBE-GGA) and Tran-Blaha modified Becke-Johnson (TB-mBJ) which alternatively certifies the retention of the semiconducting nature respectively. Besides this, the essential use of semi-classical Boltzmann theory within the sophisticated scheme of BoltzTraP has been inducted to explore its transport coefficients. And finally, the optical has been summarised to see the applicability of this particular alloy towards optoelectronic application purposes. Therefore, the overall tendency of this particular alloy can favor their potential multiple applications in sustainable thermoelectrics, optoelectronic features etc.