Stable phases of freestanding monolayer TiO_2: The emergence of out-of-plane ferroelectricity
arxiv(2024)
摘要
Despite being successfully synthesized [Zhang et al., Nat. Mater.
20, 1073 (2021)], the monolayer structure of stable hexagonal TiO_2
is unknown, and it is not even clear whether it can exist in a freestanding
form. Through first-principles calculations, we have identified two previously
uncharted stable structures, namely, distorted 1×√(3) 1T-TiO_2
and √(3)×√(3) 1T-TiO_2, both of which are energetically
more favourable than commonly adopted 1H and 1T phases. Here structural
distortions are characterized by the out-of-plane shifts of Ti atoms due to the
pseudo-Jahn-Teller interactions, which break one and all two inversion
symmetries of 1T configuration. As a consequence, the 1×√(3) 1T
remains centrosymmetric while the √(3)×√(3) 1T exhibits
out-of-plane ferroelectricity. Electronic structure calculations show that both
two are wide-bandgap semiconductors with bandgaps larger than their bulk
counterparts. Our study not only deepens the understanding of structural
instability in wide-gap semiconductors but also adds a new member to the rare
family of two-dimensional out-of-plane ferroelectrics.
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