No Cover Image

Journal article 351 views 89 downloads

Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4

Simon Forster, Didier Chaussende, Karol Kalna Orcid Logo

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

Swansea University Author: Karol Kalna Orcid Logo

Check full text

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...

Full description

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
Tags: Add Tag
No Tags, Be the first to tag this record!
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