ISSN: 2641-9165
Authors: Ramanathan AA* and Khalifeh JM
The electronic and transport properties are calculated for the layered binary transition metal compounds Molybdenum disulphide and dinitride MoS2(1-x)N2x for x=0 and 1 respectively; as well as the ternary compounds formed with ‘x’ taking values between 0 to 1 by using the density functional theory (DFT) and the semi-classical Boltzmann transport theory. All the ternary compounds formed by a systematic substitution of sulphur with nitrogen atoms in MoS2 are interestingly semi metals as seen from their bands structure plots. Moreover, the thermoelectric figure of merit ZT shows a maximum value of around one for the case of the ternary compound MoSN configuration (a) and the molybdenum dinitride (MoN2) at room temperature. The very attractive ZT values predicted below 400K is a good indicator of the thermoelectric capability of these compounds at practical temperatures.
Keywords: Thermoelectric; Figure of merit; Pseudopotential; BoltzTraP; Semimetals
