Tunable Properties of Novel Ga2 O3 Monolayer for Electronic and Optoelectronic Applications

ACS Applied Materials & Interfaces
Yikai LiaoMengyuan Hua

Abstract

A novel two-dimensional (2D) Ga2O3 monolayer was constructed and systematically investigated by first-principles calculations. The 2D Ga2O3 has an asymmetric configuration with a quintuple-layer atomic structure, the same as the well-studied α-In2Se3, and is expected to be experimentally synthesized. The dynamic and thermodynamic calculations show excellent stability properties of this monolayer material. The relaxed Ga2O3 monolayer has an indirect band gap of 3.16 eV, smaller than that of β-Ga2O3 bulk, and shows tunable electronic and optoelectronic properties with biaxial strain engineering. An attractive feature is that the asymmetric configuration spontaneously introduces an intrinsic dipole and thus the electrostatic potential difference between the top and bottom surfaces of the Ga2O3 monolayer, which helps to separate photon-generated electrons and holes within the quintuple-layer structure. By applying compressive strain, the Ga2O3 monolayer can be converted to a direct band gap semiconductor with a wider gap reaching 3.5 eV. Also, enhancement of hybridization between orbitals leads to an increase of electron mobility, from the initial 5000 to 7000 cm2 V-1 s-1. Excellent optical absorption ability is confirmed, which ca...Continue Reading

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Citations

Jun 18, 2021·The Journal of Physical Chemistry Letters·Junlei ZhaoMengyuan Hua
Jun 25, 2021·The Journal of Physical Chemistry Letters·Yang SongShixuan Du
Jul 29, 2021·Physical Chemistry Chemical Physics : PCCP·Yajing WangJia Lin
Sep 4, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Li-Bo ZhanXiao-Guang Ma
Jul 28, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Bushra Anam, Nicola Gaston

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