Thermoelectrics of MoS2(1-x)N2x Compounds

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.