Origin of distorted 1T-phase ReS2: first-principles study

Abstract

Group-VIIB transition metal dichalcogenides (TMDCs) are known to be stabilized solely in a distorted 1T phase termed as 1T″ phase, which is compared to many stable or metastable phases in other TMDCs. Using first-principles calculations, we study the structural origin of 1T″ phase group-VIIB TMDCs. We find that quasi 1D Peierls-like instability is responsible for the transition to the 1T″ phase ReS2 monolayer from the 1T′ phase, another distorted 1T phase. Two half-filled bands in 1T′-ReS2 make sharp peaks in the Lindhard function that prompt the charge density wave (CDW) phase with large band gap opening. Our calculations show that overlapping of the two bands in a broad energy range leads to robust CDW phase or stable 1T″ phase in group-VIIB TMDCs against compositional variation, which is in stark contrast to typical Peierls instability driven by a single band. Calculated total energy curve near the critical point exhibits the feature of the first-order Landau transition due to local chemical bonding. The structural stability of the 1T″ phase in group-VIIB TMDCs is thus guaranteed by two half-filled bands and local chemical bonding.