RT journal article T1 Impact of methane concentration on surface morphology and boron incorporation of heavily boron-doped single crystal diamond layers A1 Rouzbahani, Rozita A1 Nicley, Shanon S A1 Vanpoucke, Danny E P A1 Lloret Vieira, Fernando Manuel A1 Pobedinskas, Paulius A1 Araújo Gay, Daniel A1 Haenen, Ken A2 Física Aplicada A2 Ciencia de los Materiales e Ingeniería Metalúrgica y Química Inorgánica K1 Impurity incorporation K1 Methane concentration dependence K1 DFT calculation K1 CVD growth K1 Boron-doped single crystal diamond AB The methane concentration dependence of the plasma gas phase on surface morphology and boron incorporation in single crystal, boron-doped diamond deposition is experimentally and computationally investigated. Starting at 1%, an increase of the methane concentration results in an observable increase of the B-doping level up to 1.7×1021 cm−3, while the hole Hall carrier mobility decreases to 0.7±0.2 cm2 V−1 s−1. For B-doped SCD films grown at 1%, 2%, and 3% [CH4]/[H2], the electrical conductivity and mobility show no temperature-dependent behavior due to the metallic-like conduction mechanism occurring beyond the Mott transition. First principles calculations are used to investigate the origin of the increased boron incorporation. While the increased formation of growth centers directly related to the methane concentration does not significantly change the adsorption energy of boron at nearby sites, they dramatically increase the formation of missing H defects acting as preferential boron incorporation sites, indirectly increasing the boron incorporation. This not only indicates that the optimized methane concentration possesses a large potential for controlling the boron concentration levels in the diamond, but also enables optimization of the growth morphology. The calculations provide a route to understand impurity incorporation in diamond on a general level, of great importance for color center formation. SN 0008-6223 YR 2021 FD 2021 LK http://hdl.handle.net/10498/30526 UL http://hdl.handle.net/10498/30526 LA eng DS Repositorio Institucional de la Universidad de Cádiz RD 13-nov-2026