Prediction of two-dimensional narrow-gap Janus TiOXY (X, Y = Cl, Br, I; X ≠ Y) monolayers for electronic and optoelectronic applications.

• Tác giả: Hairui Bao, Jiansheng Dong, Xi Fu, Wenhu Liao, Yange Peng, Xiuwen Wu, Shengzhao Yang
• Ngôn ngữ: eng
• Ký hiệu phân loại: 594.38 *Pulmonata
• Thông tin xuất bản: England : Physical chemistry chemical physics : PCCP , 2025
• Bộ sưu tập: NCBI
• ID: 181083

Tóm tắt

 Two-dimensional (2D) transition metal oxyhalides have garnered significant interest due to their unique physical properties and promising potential applications. By using density functional theory and the non-equilibrium Green's function method, the anisotropic mechanical, electronic, optical, and transport properties of the Janus TiOXY (X, Y = Cl, Br, I
  X ≠ Y) monolayers are systematically investigated. The proposed Janus TiOClBr, TiOBrI, and TiOClI monolayers exhibit favorable thermodynamic, dynamic, and mechanical stabilities, respectively. The Young's modulus of the Janus TiOClBr, TiOBrI, and TiOClI monolayers is 43.19-75.40 N m