Berlin 2024 – scientific programme
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O: Fachverband Oberflächenphysik
O 17: Semiconductor Substrates II: Structure, Epitaxy, Growth
O 17.7: Talk
Monday, March 18, 2024, 16:30–16:45, MA 144
Towards an ab initio kinetic Monte Carlo model for the growth of β-Ga 2 O 3 (100) — •Qaem Hassanzada1, Konstantin Lion1,2, Claudia Draxl2, and Matthias Scheffler1 — 1The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin — 2Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany
Ga2O3 is gaining attention in diverse applications [1]. Insights from molecular beam epitaxy (MBE) indicate that varying Ga-to-O ratios influence its growth modes [2], and volatile suboxide (Ga2O) desorption limits growth rate under Ga-rich conditions [3]. However, the atomic-level mechanisms underlying these observations remain elusive. This project focuses on studying β-Ga2O3(100) growth using density functional theory (DFT) calculations. The study uncovers distinct stable sites for single adatoms and clusters. Ga adatoms diffuse more favorably than O adatoms at both stoichiometric terminations. Both adatoms and Ga-O pairs preferentially diffuse along the b crystallographic direction. This directional mobility aligns with experimental observations of elongated islands along the b direction in MBE growth [4]. The results lay the groundwork for developing a comprehensive ab initio kinetic Monte Carlo model for Ga2O3 growth.
[1] D. Guo et al. Materials Today Physics 11, 100157 (2019) [2] P Mazzolini et al., J. Phys. D: Appl. Phys. 53, 354003 (2020). [3] P. Vogt et al., Appl. Phys. Lett. 106, 081910 (2015). [4] Z. Cheng et al, Nanotechnology 29, 395705 (2018).
Keywords: Growth; MBE; Ga2O3; DFT; kMC