Tunable Schottky barrier and contact types in TaX2-M2CO2 (X=S, Se, Te; M= Ti, Hf, Zr) van der Waals Heterostructure

Mustaqeem A., Haq I. U., Ali B., Khan U., Bilal M., EKİCİBİL A., ...Daha Fazla

Surfaces and Interfaces, cilt.72, 2025 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 72
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1016/j.surfin.2025.107095
  • Dergi Adı: Surfaces and Interfaces
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: AIMD simulation, Electronic structure, First-principles calculations, Schottky barrier, Van der Waals Heterostructure
  • Çukurova Üniversitesi Adresli: Evet

Özet

The electronic properties, Schottky barrier height, and type of Schottky contact established at the interface of the most stable stacking pattern of TaX2-M2CO2 (X=S, Se, Te; M= Ti, Hf, Zr) MS vdWH were investigated via first-principles calculations. Stabilities of TaX2-M2CO2 metal–semiconductor (MS) van der Waals Heterostructure (vdWHs) are demonstrated by the estimation of binding energies, mechanical properties and AIMD simulation (in some instances). Due to the weak van der Waals (vdW) interaction, the computed electronic band structures reveal that metallic behavior in TaX2-M2CO2 MS vdWHs are due to TaX2, while M2CO2 maintains its indirect band gap nature (except for Ti2CO2). Further, we have identified the p-type Schottky contacts via analyzing the band structure of these materials. Effective mass of carriers rather small in TaX2-M2CO2 MS vdWHs exhibit higher carrier mobility, lowering the tunneling probabilities (PTB), therefore, increasing the current at the contact interface, show potential applications in phototransistor and photodetectors. In addition, the workfunction, charge transfer across the layers, electrostatic potential, and charge density difference, are also investigated. Analysis of the Bader charge show that at the interface of TaX2-M2CO2 (X=S, Se, Te; M= Ti, Hf, Zr) MS vdWHs, the electron are transfer from TaX2 to M2CO2 layer, while holes from M2CO2 to TaX2 layer. This theoretical study give new strategy for designing high-speed nanoelectronic devices based on TaX2-M2CO2 (X=S, Se, Te; M= Ti, Hf, Zr) MS vdWHs.