Density functional theory study of bulk and single-layer magnetic semiconductor CrPS4

Houlong Zhuang, Jia Zhou

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Searching for two-dimensional (2D) materials with multifunctionality is one of the main goals of current research in 2D materials. Magnetism and semiconducting are certainly two desirable functional properties for a single 2D material. In line with this goal, here we report a density functional theory (DFT) study of bulk and single-layer magnetic semiconductor CrPS4. We find that the ground-state magnetic structure of bulk CrPS4 exhibits the A-type antiferromagnetic ordering, which transforms to ferromagnetic (FM) ordering in single-layer CrPS4. The calculated formation energy and phonon spectrum confirm the stability of single-layer CrPS4. The band gaps of FM single-layer CrPS4 calculated with a hybrid density functional are within the visible-light range. We also study the effects of FM ordering on the optical absorption spectra and band alignments for water splitting, indicating that single-layer CrPS4 could be a potential photocatalyst. Our work opens up ample opportunities of energy-related applications of single-layer CrPS4.

Original languageEnglish (US)
Article number195307
JournalPhysical Review B
Volume94
Issue number19
DOIs
StatePublished - Jan 1 2016
Externally publishedYes

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Magnetic semiconductors
Density functional theory
density functional theory
Absorption spectra
Magnetic structure
Magnetism
Photocatalysts
Light absorption
Ground state
Energy gap
absorption spectra
water splitting
Water
energy of formation
optical spectrum
optical absorption
energy spectra
alignment
ground state

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Density functional theory study of bulk and single-layer magnetic semiconductor CrPS4. / Zhuang, Houlong; Zhou, Jia.

In: Physical Review B, Vol. 94, No. 19, 195307, 01.01.2016.

Research output: Contribution to journalArticle

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