2D Small Hole Polarons in Ga<sub>2</sub>O<sub>3</sub>.
basic_science · Level V
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- Record sourced from PubMed, PMID 42456007.
- Also identified by DOI 10.1021/acs.nanolett.6c02220.
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Abstract
It is well known that holes in oxides such as Ga<sub>2</sub>O<sub>3</sub> localize and distort the lattice, forming small polarons. Here we explore the formation of polarons in (100) Ga<sub>2</sub>O<sub>3</sub> nanolayers, which have been experimentally demonstrated. Using density functional theory at the hybrid functional level, we show that polarons can localize on oxygen atoms, with two of the symmetrically inequivalent (3-fold coordinated) O sites leading to stable polarons and the 4-fold coordinated position being metastable. This metastable polaron requires the breaking of a Ga-O bond and leads to a large displacement of a Ga atom. The combination of such a large displacement and a 2D layer should allow for experimental observation by using high-resolution transmission electron microscopy.