Mobility and thermoelectric properties of semiconducting diamanes

In this paper, mobility and thermoelectric properties of diamanes C2X (X = H, F, Cl) are studied using quantum espresso Boltztrap computational package based on density functional theory. all structures Cl), the holes is smaller than electrons, which due to shape band structure each structure. Maximum Seebeck coefficient 2733, 2811, 2201 µV/K for n-type C2H, C2Fand C2Cl it -2767, -2696 -2269 p-type C2Cl, respectively. structures, parameters such as electrical conductivity, thermal conductivity power factor maximum in positive values chemical potential. As a result, these materials can be more suitable with doping. Also, three have temperature range 200-500 Kelvin.