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Structural, electronic, elastic, power, and transport properties of β-Ga2O3 from first principles

Samuel Poncé1,2*, Feliciano Giustino3,4,2*

1 Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom

3 Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA

4 Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA

* Corresponding authors emails: samuel.ponce@uclouvain.be, feliciano.giustino@materials.ox.ac.uk
DOI10.24435/materialscloud:24-w9 [version v1]

Publication date: Oct 04, 2022

How to cite this record

Samuel Poncé, Feliciano Giustino, Structural, electronic, elastic, power, and transport properties of β-Ga2O3 from first principles, Materials Cloud Archive 2022.127 (2022), doi: 10.24435/materialscloud:24-w9.

Description

We investigate the structural, electronic, vibrational, power, and transport properties of the β allotrope of Ga2O3 from first principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering, in agreement with experiment. We use the Boltzmann transport equation to compute the intrinsic electron and hole drift mobility and obtain room-temperature values of 258 and 1.2 cm2/Vs, respectively, as well as 6300 and 13 cm2/Vs at 100 K. Through a spectral decomposition of the scattering contribution to the inverse mobility, we find that multiple longitudinal-optical modes of Bu symmetry are responsible for the electron mobility of β-Ga2O3 but that many acoustic modes also contribute, making it essential to include all scattering processes in the calculations. Using the von Hippel low-energy criterion, we computed the breakdown field to be 5.8 MV/cm at room temperature, yielding a Baliga figure of merit of 1250 with respect to silicon, ideal for high-power electronics. This work presents a general framework to predictively investigate novel high-power electronic materials.

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Journal reference (Paper in which the method is described)

Keywords

electron-phonon coupling ab initio transport first principles breakdown field PRACE Marie Curie Fellowship

Version history:

2022.127 (version v1) [This version] Oct 04, 2022 DOI10.24435/materialscloud:24-w9