Ti2XCl2 (X = C and N), TiVCCl2 and V2CFTx (Tx = F and Cl) MXenes a DFT-D study

Abstract

We reported the effect of halogen elements attached to various MXenes surfaces, on their bonding, electronic (energy bands, PDOS), dynamic (phonon dispersion) and thermal properties (Debye temperature). Ti2XCl2 (X = C and N), TiVCCl2 and V2CFTx (Tx = F and Cl) displayed high binding energy values and metallic behaviour independently of the halogens. Dynamic stability of Ti2XCl2 and V2CFTx structures is attested by their phonon dispersion spectra showing real frequencies. Further Debye temperatures calculation on Ti2XCl2 (X = C and N) MXenes attest them as better thermal conductors than Ti2CO2 MXene.