Structural effects of boron doping in diamond crystals for gamma-ray light-source applications: Insights from molecular dynamics simulations

Abstract

Boron-doped diamond crystals (BDD, C${}_{1-x}$B${}_x$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources. To better understand and quantify the structural distortions introduced by doping, which are critical for maintaining channelling efficiency, we perform atomistic-level molecular dynamics simulations on periodic C${}_{1-x}$B${}_x$ systems of various sizes. These simulations allow the influence of boron concentration on the lattice constant and the (110) and (100) inter-planar distances to be evaluated over the concentration range from pure diamond (0%) to 5% boron at room temperature (300 K). Linear relationships between both lattice constant and inter-planar distance with increasing dopant concentration are observed, with a deviation from Vegard's Law. This deviation is larger than that reported by other theoretical and computational studies; however, this may be attributed to an enhanced crystal quality over these studies, a vital aspect when considering gamma-ray crystal light source design. The methodology presented here incorporates several refinements to closely reflect the conditions of microwave plasma chemical vapour deposition (MPCVD) crystal growth. Validation of the methodology is provided through a comprehensive statistical analysis of the structure of our generated crystals. These results enable reliable atomistic modelling of doped diamond crystals and support their use in the design and fabrication of periodically bent structures for next-generation gamma-ray light source technologies.

Supplementary information is appended to the end of the document

References in corpus (11)

• Coherent radiation of an ultra-relativistic charged particle channeled in a periodically bent crystal
• Experimental Study For The Feasibility Of A Crystalline Undulator
• Photon emission by an ultra-relativistic particle channeling in a periodically bent crystal
• Experimental evidence of planar channeling in a periodically bent crystal
• Crystal-based intensive gamma-ray light sources
• Photon emission by ultra-relativistic positrons in crystalline undulators: the high-energy regime
• Photon emission by ultra-relativistic positrons in crystalline undulators: the high-energy regime
• Extremely brilliant crystal-based light sources
• Atomistic modelling and characterizaion of light sources based on small-amplitude short-period periodically bent crystals
• Intervalence Plasmons in Boron-Doped Diamond
• Dopant concentration effects on Si${}_{1-x}$Ge${}_x$ crystals for emerging light-source technologies: A molecular dynamics study

Cited by in corpus (1)

• Influence of bending parameters on crystalline undulator radiation peak stability for 530 MeV positron channelling