Abstract
In this work, we investigate the surface transfer doping process that is induced between hydrogen-terminated (100) diamond and the metal oxides, MoO3 and V2O5, through simulation using a semi-empirical Density Functional Theory (DFT) method. DFT was used to calculate the band structure and charge transfer process between these oxide materials and hydrogen terminated 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. Hence, those metal oxides can be described as p-type doping materials for the diamond. 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.
Highlights
Diamond has many electronic applications, such as microwave electronic devices [1], bipolar junction transistor [2], and Schottky diodes [3]
We investigated models for the surface transfer doping effect induced in hydrogen-terminated diamond when interfaced with MoO3 and V2O5
The projected Density of States (PDOS) data show there is a shift of the Valance Band Maximum (VBM) and Conduction Band Minima (CBM) bands when the H-diamond is interfaced and, a transfer of electrons from the H-diamond to the metal oxides
Summary
Diamond has many electronic applications, such as microwave electronic devices [1], bipolar junction transistor [2], and Schottky diodes [3]. 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. 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·K (for CVD diamond), a high breakdown field of 20 W·cm−1, and high hole and electron carrier velocities of 0.8 × 107 cm/s and 2.0 × 107 cm/s, respectfully; making it a superior new candidate for high frequency and high power devices [5,6,7,8,9]. Boron doping has its limitations; the hole mobility deteriorates as the doping concentration increases and when the doping concentration rises above 3.9 × 1021 cm−3 the diamond takes on semi metallic properties [11,12]
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