Monolayer 2D semiconducting tellurides for high-mobility electronics

Banjade, Huta R.; Pan, Jinbo; Yan, Qimin

doi:10.1103/physrevmaterials.5.014005

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Monolayer 2D semiconducting tellurides for high-mobility electronics

Banjade, Huta R.·Pan, Jinbo·Yan, Qimin

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Abstract

Discovery and design of two-dimensional (2D) materials with suitable band gaps and high carrier mobility are of vital importance for the photonics, optoelectronics, and high-speed electronics. In this work, based on first principles calculations using density functional theory with Perdew-Burke-Ernzerhof and Heyd-Scuseria-Ernzerhoffunctionals, we introduce a family of monolayer isostructural semiconducting tellurides MNTe 4 , with M={Ti,Zr,Hf} and N={Si,Ge}. We find that these compounds have been identified to possess direct band gaps from 1.0 to 1.31 eV, which are well suited for photonics and optoelectronics applications. Additionally, anisotropic in-plane transport behavior is observed, and small electron and hole (0.11–0.15m e ) effective masses are identified along the dominant transport direction. Ultrahigh carrier mobility is predicted for this family of 2D compounds, which host great promise for potential applications in high-speed electronic devices. Furthermore, detailed analysis of electronic structures reveals the origins of the promising properties of this unique class of 2D telluride materials.

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2-dimensional systems 36 MATERIALS SCIENCE Energy materials density functional theory electronic structure functional materials materials optoelectronics

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Banjade, Huta R., Pan, Jinbo, Yan, Qimin. 2021-01-19. Monolayer 2D semiconducting tellurides for high-mobility electronics. https://doi.org/10.1103/physrevmaterials.5.014005

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