DFT coupled with NEGF study of a promising two-dimensional channel material: black phosphorene-type GaTeCl. Issue 7 (1st February 2018)

• Record Type: Journal Article
• Authors: Zhou, Wenhan; Guo, Shiying; Zhang, Shengli; Zhu, Zhen; Song, Xiufeng; Niu, Tianchao; Zhang, Kan; Liu, Xuhai; Zou, Yousheng; Zeng, Haibo
• Is Part Of: Nanoscale. Volume 10:Issue 7(2018)
• Page Start: 3350
• Page End: 3355
• Publication Date: 2018-02-01
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/c7nr08252e
• Languages: English
• ISSNs: 2040-3364

Abstract

Abstract : A stable three-dimensional layered GaTeCl bulk counterpart is first known from experiment since 1980s. 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 cm 2 V −1 s −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.