Theoretical Investigation on Alkali Metal Based Ternary Compounds for the Energy Devices

Abstract

Nowadays, development of advanced energy devices is essential for fulfilling the newlinedemand for sustainable energy. Thus, finding materials for sustainable energy is crucial. newlineThe current study primarily focuses on theoretical investigation on the alkali metalbased newlineternary compounds for the energy device applications such as optoelectronic newlineand thermoelectric devices. First-principles density functional calculation for alkalibased newlinecompounds to study structural, electronic, optical, and transport properties using newlineWIEN2k scientific software were performed. For analysing these physical properties newlineGeneralized Gradient Approximation (Perdew Burke Ernzerhof) as exchange-correlation newlineenergy functional has been used. The studied compounds are Li2ZnCl4, Na2ZnCl4, newlineLi5ReN4, NaReN2, Li3AlAs2 and Li3GaAs2. All the compounds exhibit intriguing newlineproperties with insulating and semiconducting nature. Excitonic studies such as exciton newlinebinding energy and exciton Bohr radius has been found. Optical studies such as newlineabsorption coefficient, refractive index, dielectric function, energy loss function and newlinereflectivity help in analysing these materials for optoelectronic devices. Thermoelectric newlinestudies involve Seebeck coefficient, electrical conductivity, thermal conductivity, power newlinefactor and figure of merit (ZT) were calculated to assess feasibility for thermoelectric newlinedevice applications. newline newline