Monolayered semiconducting GeAsSe and SnSbTe with ultrahigh hole mobility

Yu Guo, Nan Gao, Yizhen Bai, Jijun Zhao, Xiao Cheng Zeng

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

High carrier mobility and a direct semiconducting band gap are two key properties of materials for electronic device applications. Using first-principles calculations, we predict two types of two-dimensional semiconductors, ultrathin GeAsSe and SnSbTe nanosheets, with desirable electronic and optical properties. Both GeAsSe and SnSbTe sheets are energetically favorable, with formation energies of –0.19 and –0.09 eV/atom, respectively, and have excellent dynamical and thermal stability, as determined by phonon dispersion calculations and Born–Oppenheimer molecular dynamics simulations. The relatively weak interlayer binding energies suggest that these monolayer sheets can be easily exfoliated from the bulk crystals. Importantly, monolayer GeAsSe and SnSbTe possess direct band gaps (2.56 and 1.96 eV, respectively) and superior hole mobility (~ 20 000 cm2∙V–1∙s–1), and both exhibit notable absorption in the visible region. A comparison of the band edge positions with the redox potentials of water reveals that layered GeAsSe and SnSbTe are potential photocatalysts for water splitting. These exceptional properties make layered GeAsSe and SnSbTe promising candidates for use in future high-speed electronic and optoelectronic devices.

Original languageEnglish (US)
Article number138117
JournalFrontiers of Physics
Volume13
Issue number4
DOIs
StatePublished - Aug 1 2018

Fingerprint

hole mobility
electronics
water splitting
energy of formation
optoelectronic devices
carrier mobility
interlayers
thermal stability
binding energy
high speed
molecular dynamics
optical properties
water
crystals
atoms
simulation

Keywords

  • 2D GeAsSe and SnSbTe
  • DFT calculations
  • carrier mobility
  • photocatalysts

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Monolayered semiconducting GeAsSe and SnSbTe with ultrahigh hole mobility. / Guo, Yu; Gao, Nan; Bai, Yizhen; Zhao, Jijun; Zeng, Xiao Cheng.

In: Frontiers of Physics, Vol. 13, No. 4, 138117, 01.08.2018.

Research output: Contribution to journalArticle

Guo, Yu ; Gao, Nan ; Bai, Yizhen ; Zhao, Jijun ; Zeng, Xiao Cheng. / Monolayered semiconducting GeAsSe and SnSbTe with ultrahigh hole mobility. In: Frontiers of Physics. 2018 ; Vol. 13, No. 4.
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