Issue 7, 2018

DFT coupled with NEGF study of a promising two-dimensional channel material: black phosphorene-type GaTeCl

Abstract

A stable three-dimensional layered GaTeCl bulk counterpart is first known from experiment since 1980s. In this study, we propose a two-dimensional GaTeCl, the band structure of which has a tendency of intrinsic direct-to-indirect band gap transitions as a result of a decrease in the layer number, while the changes in the band gap value are minor. The GaTeCl monolayer possesses a wide indirect band gap of 3.06 eV and high hole mobility of up to 4710 cm2 Vāˆ’1 sāˆ’1, which, intriguingly, can be converted into direct band-gap semiconductors under a slight tensile strain. The GaTeCl monolayer is calculated to have an ideal cleavage energy of about 32 meV per atom; therefore, the synthesis of GaTeCl monolayer through exfoliation of bulk GaTeCl is available. In this regard, we simulate a monolayer GaTeCl MOSFETs device based on first-principles method quantum transport approach. The underlying device performance could pave the way for it to be a promising candidate as a suitable FET channel material.

Graphical abstract: DFT coupled with NEGF study of a promising two-dimensional channel material: black phosphorene-type GaTeCl

Supplementary files

Article information

Article type
Paper
Submitted
06 Nov 2017
Accepted
08 Jan 2018
First published
16 Jan 2018

Nanoscale, 2018,10, 3350-3355

DFT coupled with NEGF study of a promising two-dimensional channel material: black phosphorene-type GaTeCl

W. Zhou, S. Guo, S. Zhang, Z. Zhu, X. Song, T. Niu, K. Zhang, X. Liu, Y. Zou and H. Zeng, Nanoscale, 2018, 10, 3350 DOI: 10.1039/C7NR08252E

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