Ab Initio and Experimental Studies of Tantalum Diselenide, a Charge Density Wave Material
Quasi-metallic, two-dimensional transition metal dichalcogenides (2D-TMDs) often exhibit interesting phenomena, such as superconductivity and charge density wave (CDW) phases. This has driven mass interest in this class of materials since their discovery in the mid-20th century, and recently, research in 2D-TMDs has been able to flourish alongside increased interest in other 2D materials such as graphene. A CDW phase transition is a periodic modulation of the charge density in a low-dimensional material at a given transition temperature, often accompanied by changes in the structural, mechanical, and thermal properties. Better understanding CDWs would allow for interesting device applications in memory and energy storage. The hexagonal (2H) phase of TaSe2 is reported to undergo two CDW phase transitions– one at 90 K (commensurate), and another at 122 K (incommensurate). The thermal properties at these temperatures have not been studied extensively. In this work, the thermal conductivity of 2H-TaSe2 across the two CDW phases is studied using the first-principles, temperature-dependent effective potential (TDEP) method, as well as the experimental transient thermal grating (TTG) method, using a cryostat to control temperature for the first time.