Electronic and lattice dynamics properties of one-dimensional chain of NbSe₃

Theoretical investigations of the electronic properties and lattice thermal properties of a onedimensional chain of transition metal trichalcogenide, NbSe 3 are done using first-principles calculations based on density functional theory (DFT). Although the system remains metallic even in the one-dimensional chain, an indirect optical gap between the valence band maxima and the conduction band minima is open, and a band inversion can be seen at gamma-point with and without the inclusion of spin-orbit coupling (SOC) due to the lattice distortion in the 1D-chain. Moreover, the anisotropic displacement parameter (ADP) indicates that unlike in bulk, the chemical bond strength is not equal in 1D-chain. Lattice dynamics calculations show four acoustic phonon modes for a pure one-dimensional system and eight Raman active modes. The latticespecific heat capacity is linearly dependent on temperature (T) for the 1D case, whereas it follows T 3 for the 3D-NbSe 3 case. These calculations suggest that the 1D-chain of NbSe 3 is a stable structure with promising electronic and thermal properties and further experimental investigation is required for its application in nanoelectronics and other devices.