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Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensivevariety of novel electronic properties, such as charge density wave quantumspin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallicproperties. The diverse properties of TMDs suggest that structuraltransformation can be employed to switch between different electronicproperties. Intercalation and zero valence doping of molecules and atoms intothe van der Waals gap of TMDs have emerged as effective approaches to modifythe charge order states of the material. This eventually leads to phasetransition or the formation of different phases, thus expanding the electronic,thermoelectric and optical applications of these materials. In this study,electronic and electrochemical energy storage properties of such anintercalated TMD, namely, 2H-TaSe 2 via intercalation of lithium (Li), sodium(Na) and potassium (K) have been investigated. The intercalation of these ionsinto the dichalcogenide resulted in a modified band structure and novelstructural effects, leading to the emergence of a 1 eV band gap. Possibility ofelectrochemical energy storage application is also explored in this study.Furthermore, the importance of multi orbital electron-electron correlations inintercalated TaSe 2 is also investigated via dynamical-mean-field theory withlocal density approximation.

Intercalation in 2H-TaSe 2 for modulation of electronic properties and electrochemical energy storage