Dopant concentration effects on SiGe crystals for emerging light-source technologies: a molecular dynamics study

Matthew D. Dickers; Gennady B. Sushko; Andrei V. Korol; Nigel J. Mason; Felipe Fantuzzi; Andrey V. Solov’yov

doi:10.1140/epjd/s10053-024-00870-2

2024 Impact factor 1.5

Atomic, Molecular, Optical and Plasma Physics

Open Access

Eur. Phys. J. D (2024) 78: 77
https://doi.org/10.1140/epjd/s10053-024-00870-2

Regular Article - Atomic Physics

Dopant concentration effects on Si $_{1 - x}$ $_{1-x}$ Ge $_{x}$ $_{x}$ crystals for emerging light-source technologies: a molecular dynamics study

Matthew D. Dickers¹^a, Gennady B. Sushko², Andrei V. Korol², Nigel J. Mason¹, Felipe Fantuzzi³ and Andrey V. Solov’yov²

¹ School of Physics and Astronomy, University of Kent, Ingram Building, CT2 7NH, Canterbury, UK
² MBN Research Center, Altenhöferallee 3, 60438, Frankfurt am Main, Germany
³ School of Chemistry and Forensic Science, University of Kent, Ingram Building, CT2 7NH, Canterbury, UK

^a M.D.Dickers@kent.ac.uk

Received: 15 February 2024
Accepted: 24 May 2024
Published online: 19 June 2024

Abstract

In this study, we conduct atomistic-level molecular dynamics simulations on fixed-sized silicon-germanium (Si $_{1 - x}$ $_{1-x}$ Ge $_{x}$ $_{x}$ ) crystals to elucidate the effects of dopant concentration on the crystalline inter-planar distances. Our calculations consider a range of Ge dopant concentrations between pure Si (0%) and 15%, and for both the optimised system state and a temperature of 300K. We observe a linear relationship between Ge concentration and inter-planar distance and lattice constant, in line with the approximation of Vegard’s Law, and other experimental and computational results. These findings will be employed in conjunction with future studies to establish precise tolerances for use in crystal growth, crucial for the manufacture of crystals intended for emerging gamma-ray crystal-based light source technologies.

© The Author(s) 2024

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