Adsorption, migration and growth behaviors of N and C on nitrogen-doped H-terminated diamond (100) surfaces: A theoretical and experimental study
Year: 2025
Type: article
Abstract: Diamond has shown great potential in high-power electronics due to its exceptional physical and chemical properties, where nitrogen doping is critical in microwave plasma chemical vapor deposition (MPCVD) growth. To investigate the effects of nitrogen doping on the adsorption behavior of N and C atoms during diamond growth, this study systematically analyzes their adsorption energies, migration barriers, and structural variations on nitrogen-doped hydrogen-terminated diamond (100) surfaces using first-principles calculations. Complementary experiments are conducted to evaluate the influence of nitrogen doping levels on diamond growth rate, residual stress, and crystalline quality. The computational results reveal that surface nitrogen doping induces localized electronic rearrangement and spin polarization, which in turn significantly weakens the stability of surface C H bonds and enhances the adsorption activity of elements such as N and C. It also facilitates hydrogen desorption and generates new active sites on the growth surface. Moreover, nitrogen doping induces localized lattice compressive stress. Experimental results, including dynamic secondary ion mass spectrometry (D-SIMS) for quantifying nitrogen concentrations and Raman spectroscopy and X-ray rocking curve (XRC) measurements, confirm that increased nitrogen doping correlates with enhanced residual stress and reduced crystalline quality. Theoretical and experimental results show that nitrogen doping promotes the regeneration of active sites on the diamond surface, enhances surface reactivity, and induces local compressive stress. Surface nitrogen doping modulates local electronic structure and surface bonding characteristics through electron transfer, thereby effectively increasing adsorption strength and chemical reactivity. This work provides both an explanation and guidance for the controlled growth of nitrogen-doped diamond.
Source: Diamond and Related Materials
Authors: Hui Guo, Xiaofeng Gong, Tianjiao Hu, Jiayu Dai, Zengyong Chu
Institution: National University of Defense Technology
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $2,690
OpenAlex ID: W4413294278