First-Principles Study on Lithium Intercalation in Traditional Semiconductors Leading to Investigation of Structural Stability and Thermoelectric Properties of Their 2D Structures

In this study, we systematically investigated the lithiumintercalationinto nearly 30 traditional wurtzite phase semiconducting group II-VI,III-V, and IV-IV compounds. As a result, the compoundsformed different structural types of layers, i.e., monolayer, bilayer,ladder-type, ribbon-type, and unexfoliated type. In addition, we correlatedthe reaction's progress using each of their bulk Pauling ionicradii. After that, 20 exfoliated layers of compounds were studied.As an outcome of these calculations, they can be classified into threedistinct 2D layers, which are monolayer (ML), double layer honeycomb(DLHC), and double layer square lattice (DLSL). By using the first-principlescalculations to study the structural, mechanical, dynamical, electronic,and thermoelectric properties of 20 2D layers in order to determinetheir distinctive characteristics, our results show that most of these2D layers are dynamically and mechanically stable. Electronic propertiesshow that ML and DLHS structures exhibit a semiconducting nature,while the DLSL structure shows a high conducting nature. Finally,the thermoelectric behavior reveals that 20 2D layers possess outstandingfigures of merit (ZT) in the range of 0.5-1.0 at 300 K, therebythey can be used as thermoelectric applications.