Issue 22, 2024

Strain controllable band alignment and the interfacial and optical properties of tellurene/GaAs van der Waals heterostructures

Abstract

By using first principles calculations, we theoretically investigate the electronic structures and the interfacial and optical properties of the two-dimensional tellurene (Te)–gallium arsenide (GaAs) van der Waals heterostructures (vdWHs), i.e., α-Te/GaAs and γ-Te/GaAs, formed using Te and GaAs monolayers. It has been demonstrated that, the semiconductor–semiconductor contacted α-Te/GaAs vdWH exhibits a type-II band alignment with a direct band gap of 0.28 eV while the metal–semiconductor contacted γ-Te/GaAs vdWH has a p-type Schottky contact with a Schottky barrier height (SBH) of 0.36 eV at the interface. The transition from type-II to type-III band alignment is observed firstly in the α-Te/GaAs vdWH when the in-plane biaxial strain is less than −5.2% and larger than 4.4%, meanwhile, the p-type Schottky contact to Ohmic contact transition may be realized in the γ-Te/GaAs vdWH when the in-plane biaxial strain is less than −2.4%. Finally, the maximum optical absorption coefficients of the α- and γ-Te/GaAs vdWHs have been found to be up to 31% and 29%, respectively, and may be modulated effectively by applying in-plane biaxial strain. The obtained results may be of importance in the design of nanoelectronic devices based on the proposed tellurene/GaAs vdWHs.

Graphical abstract: Strain controllable band alignment and the interfacial and optical properties of tellurene/GaAs van der Waals heterostructures

Supplementary files

Article information

Article type
Paper
Submitted
07 Feb 2024
Accepted
15 May 2024
First published
16 May 2024

Phys. Chem. Chem. Phys., 2024,26, 16327-16336

Strain controllable band alignment and the interfacial and optical properties of tellurene/GaAs van der Waals heterostructures

G. Li, H. Bao, Y. Peng, X. Fu, W. Liao and C. Xiang, Phys. Chem. Chem. Phys., 2024, 26, 16327 DOI: 10.1039/D4CP00560K

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