First-Principles Calculations of the Near-Edge Optical Properties of \b{eta}-Ga2O3

Abstract

We use first-principles calculations based on many-body perturbation theory to investigate the near-edge electronic and optical properties of \b{eta}-Ga2O3. The fundamental band gap is indirect, but the minimum direct gap is only 29 meV higher in energy, which explains the strong near-edge absorption. Our calculations verify the anisotropy of the absorption onset and explain the range (4.4-5.0 eV) of experimentally reported band-gap values. Our results for the radiative recombination rate indicate that intrinsic light emission in the deep-UV range is possible in this indirect-gap semiconductor at high excitation. Our work demonstrates the applicability of \b{eta}-Ga2O3 for deep-UV detection and emission.

References in corpus (1)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

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