Trigonal Tellurium Nanostructure Formation Energy and Band gap

Abstract

Trigonal-Tellurium (t-Te), a van der Waals material, recently garnered interest to the nanoelectronics community because a high hole mobility, a high bandgap, and low temperature growth have all been observed in nanostructures. We analyze various t-Te nanostructures (nanowires and layers) using first principles simulations. We compare bandgap variation and relative stability among different shapes and sizes of Te nanostructures. We determine that nanowires host higher bandgaps and are preferentially grown, rather than layers of t-Te. We also propose a simplified model using the number of van der Waals interactions in explaining relative stability among t-Te nanostructures. Finally, we study uniquely shaped (auxiliary) t-Te nanostructures and verify that their stability obeys the same simplified model.