Crystal anisotropy implications on the intrinsic magnetic and optical properties in van der Waals FePS3
arxiv(2022)
Abstract
Antiferromagnetic (AFM) FePS3 has gained significant interest recently for
its potential applications in spin-related devices. A single layer is comprised
of a honeycomb network, stabilized by long-range spin-exchange interactions,
with a zigzag or Neel arrangement of the Fe-atoms. This study exposed, for the
first time, a strong impact of lateral crystal distortion on the magnetic
arrangement and optical properties of FePS3. This impact was deciphered by
correlating photoluminescence (PL) observations with single-crystal XRD which
uncovered anisotropy in the a/b crystallographic plane. Thus, induceing a
breakage in the inversion symmetry in FePS3 causing changes in it's electronic
and optical transitions. The MPL observations exhibited an unexpected band-edge
circularly polarized recombination emission, while off-band-edge transitions
were linearly polarized. Also, temperature-dependent MPL measurements reflected
zigzag-AFM at low temperatures and the coexistence of zigzag or Neel at mid
temperatures. Theoretical calculation implementing anisotropy in spin-exchange
interactions among Fe atom's nearest neighbors revealed stabilized zigzag
arrangement tilted away from the a-axis. Furthermore, DFT calculations of the
electronic band-edge predicted split states in degenerate symmetric points
(K+/K-) for zigzag structure and non-degenerate for the Neel arrangement.
Highlighting the importance of the inclusion of a crystallographic anisotropy
parameter for the simulation of the experimental observations.
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