Phenomenological effets of tantalum incorporation into diamond films: Experimental and first principle studies

Abstract Tantalum (Ta) incorporated diamond films are synthesized on silicon substrate by chemical vapor deposition under gas mixture of CH 4 + H 2 . Characterizations of the resulting films indicate that morphology and resistivity of as-grown diamond films are significantly influenced by the process parameters and the amount of tantalum incorporated in the diamond films. XRD plots reveal that diamond films are composed of TaC along with diamond for higher concentration of tantalum and Ta 2 C phases for lower concentration of tantalum. EDS spectra confirms the existence of tantalum in the diamond films. Resistivity measurements illustrate a sudden fall of about two orders of magnitude by the addition of tantalum in the diamond films. Band structure of Ta-incorporated diamond has been investigated based on density functional theory (DFT) using VASP code. Band structure calculations lead to the semiconducting behavior of Ta-incorporated diamond films because of the creation of defects states inside the band gap extending towards conduction band minimum. Present DFT results support experimental trend of resistivity that with the incorporation of tantalum into diamond lattice causes a decrease in the resistivity of diamond films so that tantalum-incorporated diamond films behave like a good semiconductor.