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Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4 / Karol, Kalna

ACS Applied Energy Materials, Volume: 2, Issue: 1, Pages: 715 - 720

Swansea University Author: Karol, Kalna

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DOI (Published version): 10.1021/acsaem.8b01767

Abstract

Electron transport characteristics of a novel wide band gap ternary carbide, Al4SiC4, to be used for efficient power and optoelectronic applications, are predicted using ensemble Monte Carlo (MC) simulations. The MC simulations use a mixture of material parameters obtained from density functional th...

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Published in: ACS Applied Energy Materials
ISSN: 2574-0962 2574-0962
Published: 2019
Online Access: Check full text

URI: https://cronfa.swan.ac.uk/Record/cronfa50391
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Abstract: Electron transport characteristics of a novel wide band gap ternary carbide, Al4SiC4, to be used for efficient power and optoelectronic applications, are predicted using ensemble Monte Carlo (MC) simulations. The MC simulations use a mixture of material parameters obtained from density functional theory (DFT) calculations and experiment, with a preference for the experimental data if they are known. The DFT calculations predict a band gap of 2.48 eV, while the experimental measurements give a band gap between 2.78 and 2.8 eV. We have found that the electron effective mass in the two lowest valleys (M and K) is highly anisotropic; in the K valley, mt* = 0.5678 me and ml* = 0.6952 me, and for the M valley, mt* = 0.9360 me and ml* = 1.0569 me. We simulate electron drift velocity and electron mobility as a function of applied electric field as well as electron mobility as a function of doping concentration in Al4SiC4. We predict a peak electron drift velocity of 1.35 × 107 cm s–1 at an electric field of 1400 kV cm–1 and a maximum electron mobility of 82.9 cm2 V–1 s–1. We have seen diffusion constants of 2.14 cm2 s–1 at a low electric field and 0.25 cm2 s–1 at a high electric field. Finally, we show that Al4SiC4 has a critical field of 1831 kV cm–1.
Keywords: Al4SiC4; breakdown; effective mass; electron transport; ensemble Monte Carlo; ternary carbide
College: College of Engineering
Issue: 1
Start Page: 715
End Page: 720