Simulation Study of Surface Transfer Doping of Hydrogenated Diamond by MoO3 and V2O5 Metal Oxides

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.

Superior p‐Type Surface Doping of Cubic Boron Nitride via MoO3 Adsorption

“…The areal hole density is 8.82 × 10 13 cm −2 , close to that for MoO 3 -doped diamond (4.7 × 10 13 and 6 × 10 13 cm −2 in theoretical results, [22,23] and 2.7 × 10 13 , 1.9 × 10 13 , and 1 × 10 14 cm −2 in experimental results [15,22,24] ), CrO 3 -doped diamond (9.85 × 10 13 cm −2 ), [16] and V 2 O 5 -doped diamond (2.17 × 10 13 and 7 × 10 13 cm −2 ). [17,23] The DOS is further calculated by HSE06 functional in Figure S5 (Supporting Information), the spin-polarization is not considered due to the longer computer time for HSE06 functional. The p-type surface conductivity is also found, and the areal hole density is 5.42 × 10 13 cm −2 , denoting the reliability of PBE calculations.…”

“…To quantitatively compare the effect of p-type doping, the areal hole densities are calculated by integrating the DOS of valence band for BN (100) surface after adsorption. The areal hole density is 8.82 × 10 13 cm −2 , close to that for MoO 3 -doped diamond (4.7 × 10 13 and 6 × 10 13 cm −2 in theoretical results, [22,23] and 2.7 × 10 13 , 1.9 × 10 13 , and 1 × 10 14 cm −2 in experimental results [15,22,24] ), CrO 3 -doped diamond (9.85 × 10 13 cm −2 ), [16] and V 2 O 5 -doped diamond (2.17 × 10 13 and 7 × 10 13 cm −2 ). [17,23] The DOS is further calculated by HSE06 functional in Figure S5 (Supporting Information), the spin-polarization is not considered due to the longer computer time for HSE06 functional.…”

“…[20] MoO 3 has an EA of 6.4 eV, [21] and it is widely employed as a superior surface acceptor, since the thermal stability and hole density of diamond significantly enhanced compared to that induced by air. [15,[22][23][24][25] The theoretical investigations for MoO 3 -doped c-BN systems are important for understanding its excellent doping property.…”

First Principle Simulations of Electronic and Optical Properties of a Hydrogen Terminated Diamond Doped by a Molybdenum Oxide Molecule

“…However, DFT-1/2 method is not suitable for calculating total energies, hence, we used GGA for the geometry optimisations and calculating adsorption energies. The Perdew, Burke and Ernzerhof (PBE) functional was chosen for all calculations because of the good match with experimental data (around 5.5 eV) regarding the value on the band gap in bulk diamond [11].…”

“…However, the organic molecules are not very stable in high temperatures and they are not compatible with the fabrication process. Hence, an alternative approach is to use inorganic components for STD, such as chromium oxide (CrO3) [8], molybdenum oxide (MoO3) [9,10] and vanadium oxide (V2O5) [11,12].…”