BSTS synthesis guided by CALPHAD approach for phase equilibria and process optimization.

This work presents a new method for processing single-crystal semiconductors designed by a computational method to lower the process temperature. This research study is based on a CALPHAD approach (ThermoCalc) to theoretically design processing parameters by utilizing theoretical phase diagrams. The targeted material composition consists of Bi-Se-Te-Sb (BSTS). The semiconductor alloy contains three phases, hexagonal, rhombohedral-1, and rhombohedral-2 crystal structures, that are presented in the phase field of the theoretical pseudo-binary phase diagram. The semiconductor is also evaluated by applying Hume-Rothery rules along with the CALPHAD approach. Thermodynamic modelling suggests that single-crystals of BSTS can be grown at significantly lower temperatures and this is experimentally validated by low-temperature growth of single crystalline samples followed by exfoliation, compositional analysis, and diffraction.