First-Principles Study of Two-Dimensional Titanium Dioxides

Citations Over TimeTop 10% of 2003 papers

Abstract

Stacked and single-layered lepidocrocite-type titanium dioxides (hereafter denoted as single-layered and stacked TiO2's, respectively) have been investigated by using first-principles calculations within density functional theory. The crystal structures, electronic structures, dielectric properties, and mechanical properties have been studied. The validity of the present theory was confirmed by reproducing the experimental properties of known bulk TiO2 polymorphs (rutile and anatase). As for a single-layered lepidocrocite-type TiO2, the optimized structural parameters agree well with the reported data of an exfoliated nanosheet of Ti0.91O2 or Cs0.7Ti1.825O4□0.175 (□ = vacancy). Single-layered TiO2 is slightly less stable than rutile and anatase. The band gap of single-layered TiO2 is 3.15 eV, which is larger than those of rutile and anatase due to a quantum size effect in a two-dimensional structure with a thickness less than 1 nm. The dielectric constant of the single-layered lepidocrocite-type TiO2 is highly anisotropic. The elastic constant of single-layered TiO2 shows an extra flexibility along the sheet normal.

Related Papers

• → The role of the surface intermediates in the photoelectrochemical behaviour of anatase and rutile TiO2(1993)240 cited
• → Mesocrystal nanosheet of rutile TiO₂and its reaction selectivity as a photocatalyst(2011)50 cited
• → Electrostatic potential calculations on crystalline TiO2: The surface reducibility of rutile and anatase(1983)33 cited
• → Infrared– active defects in a TiO2 mixture of coexisting anatase and rutile phases(2003)19 cited
• → 주형합성을 통한 메조포러스 TiO 2 제조 및 실리카 메조포어 내부에서의 TiO 2 상전이 거동 변화(2018)