Electronic and thermal properties of hybridized and nanostructured forms of SnSe

We theoretically examine the physical properties such as electrical, structural and particularly thermoelectrical features of nanostructured and hybridized forms of tin selenide (SnSe) with selected materials by using first-principles calculation via density functional theory and semi-classic Boltzmann Transport Theory. The energy band structure and projected density of states are studied in detail. The electronic transport coefficients are then calculated within the assumption of the constant relaxation time as applied in BoltzTraP code. This study is extended to calculate the thermoelectric performance of CsPbI₃ with various number of layers. Our calculations show that both nanostructured and hybrid forms of SnSe (SnSe-hBN and SnSe-CsPbI₃) have the highest value of ZT around ~ 1 at low temperatures and the room temperature. This study reveals that the use of hybrid SnSe-hBN and SnSe-CsPbI₃ can be tuned due to their notably high Seebeck coefficient with appropriate doping rate for the purpose of the thermoelectric practices. The results also give an insight into that the nanostructured CsPbI₃ is a promising perovskite with considerably high ZT value (ZT = 2.5) for the thermoelectric applications.