It is possible to dope diamond with some atoms however, boron being the most common and successful. It is well known that conventional substitutional doping is difficult to achieve in diamond in comparison to other semiconductor materials, such as Si and III-Vs. However, the primary issue that has inhibited the application of diamond in the production of mature electronic devices is the lack of a suitably efficient and stable doping mechanism.
This is due to the fact that the diamond has a wide band-gap of 5.5 eV, a thermal conductivity five times greater than 4H–SiC of 24 W/cm Its properties potentially enable devices that are beyond the scope of current systems in terms of operating frequency, power handling capacity, operating voltage, thermal robustness, and operating environment. However, one of the most promising areas for diamond industrial application is high-performance field effect transistors (FETs) in the production of high frequency and high-power electronic devices. Additionally, our work suggests that by depositing appropriate metal oxides in an oxygen rich atmosphere or using metal oxides with high stochiometric ration between oxygen and metal atoms could lead to an increase of the charge transfer between the diamond and oxide, leading to enhanced surface transfer doping.ĭiamond has many electronic applications, such as microwave electronic devices, bipolar junction transistor, and Schottky diodes. Hence, those metal oxides can be described as p-type doping materials for the diamond. Analysis of the band structures, density of states, Mulliken charges, adsorption energies and position of the Valence Band Minima (VBM) and Conduction Band Minima (CBM) energy levels shows that both oxides act as electron acceptors and inject holes into the diamond structure. DFT was used to calculate the band structure and charge transfer process between these oxide materials and hydrogen terminated diamond. These simulated results are in good agreement with the experimental results, demonstrating the suitability of C 20 fullerenes as anchoring groups.In this work, we investigate the surface transfer doping process that is induced between hydrogen-terminated (100) diamond and the metal oxides, MoO 3 and V 2O 5, through simulation using a semi-empirical Density Functional Theory (DFT) method. The studied MPSH states emphasise the role of fullerene anchors in binding anthracene molecule with gold electrodes. This transition of MOs leads to variation in the injection gap and HOMO–LUMO gap, which modifies the current and conductance spectrum. Device density of states, transmission spectrum, molecular projected self-consistent Hamiltonian (MPSH) eigen states, mulliken population, I V and G–V characteristics conclude the electron transport through inelastic tunneling due to shifting of molecular orbitals (MOs) with bias voltage.
The electron transport properties of this fullerene terminated aromatic molecular device at zero bias and finite bias voltage are investigated by using non-equilibrium Green's function combined with density functional theory. In this work, we propose fullerene molecule C 20 as an anchor to fabricate a robust aromatic molecular junction.