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【Domestic Papers】Wuhan University —— Theoretical insights into the interface engineering of β-Ga₂O₃ devices with ferroelectric HfO₂ gate dielectric: Impact of polarization direction

日期:2025-02-27阅读:77

      Researchers from the Wuhan University have published a dissertation titled " Theoretical insights into the interface engineering of β-Ga2O3 devices with ferroelectric HfO2 gate dielectric: Impact of polarization direction " in Surfaces and Interfaces.

Abstract

      Using ferroelectric materials is an important strategy to achieve a high interfacial density of carrier between ferroelectric materials and ultrawide bandgap semiconductor materials integrated into high carrier density electronic devices. This study investigates the structural and electronic properties of ferroelectric HfO2 (fe-HfO2)/β-Ga2O3 heterostructures under the influence of polarization direction through first-principles calculations. The results display that the stable heterostructures composed of either fe-HfO2 (001) or fe-HfO2 (00-1) gate dielectric layers and the β-Ga2O3 (-201) substrates show a type-II band alignment. The opposite polarization directions of fe-HfO2 lead to the formation of a high density of electrons in the fe-HfO2 (001)/β-Ga2O3 heterostructure and a high density of holes in the fe-HfO2 (00-1)/β-Ga2O3 heterostructure. This study provides valuable insights into the interfacial properties of fe-HfO2/β-Ga2O3 heterostructures and will guide the development of high carrier density β-Ga2O3 devices utilizing fe-HfO2 as a gate dielectric.

Fig. 1. Side views of relaxed structures of intrinsic materials and heterostructures. (a) intrinsic β-Ga2O3. (b) intrinsic fe-HfO2. (c) fe-HfO2↑/β-Ga2O3, and (d) fe-HfO2↓/β-Ga2O3 heterostructures. Ga and Ga, O and O, and Hf denote the fourfold and sixfold coordinated gallium ions, the threefold and fourfold coordinated oxygen ions, and the sevenfold coordinated hafnium ions, respectively. The orange arrows indicate the direction of polarization. The black dotted line is applied to distinguish the fe-HfO2 slab and β-Ga2O3 slab models.

Fig. 2. Fat band structures of (a) fe-HfO2↑/β-Ga2O3 heterostructure and (b) fe-HfO2↓/β-Ga2O3 heterostructure. PDOS of (c) fe-HfO2↑/β-Ga2O3 and (d) fe-HfO2↓/β-Ga2O3 heterostructures. Band alignment schematics of (e) fe-HfO2↑/β-Ga2O3 and (f) fe-HfO2↓/β-Ga2O3 heterostructures. Fermi level is aligned to 0 eV.

 

DOI:

doi.org/10.1016/j.surfin.2024.105703