Examining Experimental Raman Mode Behavior in Mono- and Bilayer 2H-TaSe2 via Density Functional Theory: Implications for Quantum Information Science.

ABSTRACT: Tantalum diselenide (TaSe2) is a metallic transition metal dichalcogenide whose structure and vibrational behavior strongly depend on temperature and thickness, and this behavior includes the emergence of charge density wave (CDW) states at very low temperatures. In this work, observed Raman modes for mono- and bilayer are described across several spectral regions and compared to those seen in the bulk case. These modes, which include an experimentally observed forbidden Raman mode and low-frequency CDWs, are then matched to corresponding vibrations predicted by density functional theory (DFT). The reported match between experimental and computational results supports the presented vibrational visualizations of these modes. Support is also provided by experimental phonons observed in addit

SUBMITTER: Chowdhury S 

PROVIDER: S-EPMC8268966 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature