Intercalation of alkali metal into WTe2, the crystal structure of A0.5WTe2 and observation of a metal-to-semiconductor transition

Abstract

We explore the cationic intercalation of tungsten ditelluride (WTe₂) with potassium (K), rubidium (Rb), and cesium (Cs), yielding intercalation compounds of the form A_0.5WTe₂ (A = K, Rb, Cs). Structural characterization was performed using powder X-ray diffraction (PXRD), while diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy and temperature-dependent conductivity measurements were employed to investigate the electronic properties. Density functional theory (DFT) calculations were carried out to support the experimental findings and to provide insight into the intercalation mechanisms and the resulting material characteristics. All synthesized compounds display semiconducting behavior with narrow band gaps, emphasizing the influence of alkali metal intercalation on the electronic structure and transport properties of WTe₂. These results advance the fundamental understanding of property modulation in transition-metal dichalcogenides (TMDCs) and highlight their potential for electronic device applications.