Viet-Anh Ha^1,2*, Feliciano Giustino^1,2*

1 Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, 201 E. 24th Street, Austin, TX, 78712, USA

2 Department of Physics, The University of Texas at Austin, Austin, TX, 78712, USA

* Corresponding authors emails: vietanh.ha@austin.utexas.edu, fgiustino@oden.utexas.edu

DOI10.24435/materialscloud:aw-d3 [version v1]

Publication date: Oct 10, 2024

How to cite this record

Viet-Anh Ha, Feliciano Giustino, High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor, Materials Cloud Archive 2024.154 (2024), https://doi.org/10.24435/materialscloud:aw-d3

Description

2D semiconductors are considered as a promising alternative to silicon for future electronics. This class of materials possesses different advantages including atomically sharp surfaces and the ability to scale channel thickness down to a single layer. However, they typically exhibit lower charge carrier mobility as well as higher contact resistance compared to 3D semiconductors, which deters the development of high-performance devices at scale. In this work, we searched for high-mobility 2D materials by combining high-throughput screening approach and advanced transport calculations based on the ab initio Boltzmann transport equation. Based on our calculations, we identified several promising candidates channel materials, and in particular monolayer WS₂ which exhibits a phonon-limited hole mobility in excess of 1300 cm²/Vs. Our work suggests that WS₂ can be ideal for channel of high-performance 2D transistors with Ohmic contacts and low defect density. This work has been published in [npj Comput. Mater. 10, 229 (2024)].

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:53a7e9259794e16bfb3abfeead2be09e	707 Bytes	This file contains the description for the compressed file.
BTE_2D.tar.bz2 MD5md5:74b047ca2c65e96d68aa9eafe2cc6b3b	11.0 MiB	This file contains all input files for Boltzmann transport equation for 16 selected 2D materials. All calculations are performed via EPW code.

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External references

Keywords

2D materials High throughput computing Ab initio Boltzmann transport equation