Computational advances for energy conversion: Unleashing the potential of thermoelectric materials

Thermoelectric (TE) materials have lately attracted a lot of attention and sparked a flurry of research because of their potential for energy conversion and broad spectrum of applications, including waste heat recovery, thermocouples, sensors, and refrigeration. Additionally, they could potentially be able to offer extremely effective and eco-friendly methods for energy production and harvesting, which might aid in addressing the world's energy concerns. Concerning the advancement in condensed matter physics, although a plethora of research has been devoted to identifying suitable TE materials over the years, there is still scope for the exploration of new materials. This review article strives to project extensive progress in the field of thermoelectricity, commencing with a discussion on various classes of TE materials scrutinized based on TE coefficients such as thermopower, power factor, and thermal conductivity computed within the framework of DFT, combined with an in-depth look at the computational techniques used. A wide range of prospective TE material classes, including chalcogenides, pnictides, oxides, perovskites, transition metal dichalcogenides (TMD), and a few more, are meticulously addressed, stressing the unique characteristics of each class in separate sections and subsections. SrAgChF (Ch = S, Se, Te), with its superlattice structure, boasts high thermopower for both carriers, making it ideal for power generation. Similarly, ThOCh (Ch = S, Se, Te) and NbX2Y2 (X = S, Se, Y = Cl, Br, I) chalcogen materials exhibit significant thermoelectric properties in both bulk and monolayer forms. Fe2GeCh4 (Ch = S, Se, Te) demonstrates exceptional anisotropic TE characteristics, advantageous for device applications. Structurally resembling chalcopyrites, Zn-based pnictides show high efficiency, validated by the analysis of power factor scaled by temperature and relaxation time (S2σT/τ: where S is thermopower, σ is electrical conductivity, S2σ is power factor, T is temperature and τ is the relaxation time). Moreover, CaLiPn (Pn = As, Sb, Bi) emerges as more favorable for TE applications than SrLiAs, displaying low lattice thermal conductivity. Among transition metal dichalcogenides (TMDs), OsX2 (S, Se, Te) exhibits high thermopower, while FeS2 displays remarkable thermoelectric properties in both marcasite and pyrite structural phases. In exploring 2D materials akin to graphene, ReS2's TE properties have been scrutinized across various forms, showcasing