In this study, the structural and physical properties
of hinge-like
Co2S3 and Co2Te3 nanosheets
are predicted using spin-polarized density functional theory. Our
calculations show that Co2S3 and Co2Te3 nanosheets are ferromagnetic semiconductors and antiferromagnetic
metals in the ground state, respectively, and these nanosheets are
dynamically and thermodynamically stable. According to the mean-field
theory, Co2S3 and Co2Te3 nanosheets have the Néel temperature of 933 K and the Curie
temperature of 285 K. Also, Co2Te3 nanosheets
have unique properties such as significant total magnetic momentum
(5.07 μB) and high magnetic anisotropy energy (2.62
meV). The examination of optical properties shows that Co2S3 and Co2Te3 nanosheets can be
used in optoelectronic devices such as strong far- ultraviolet and
ultraviolet absorbers, respectively. Calculating thermoelectric properties
using Boltzmann’s theory shows that the Co2S3 nanosheet not only has ZT = 1 at 100 K but
has significant thermoelectric efficiency at temperatures higher than
room temperature (ZT = 0.97 at 700 K). Based on spin-dependent
transport calculations, the current passing through Co2S3 (37.55 μA) and Co2Te3 (75
μA) nanosheets is higher than many 2D nanostructures, and the
transport properties of these nanosheets are anisotropic. Therefore,
Co2S3 and Co2Te3 nanosheets
can be promising candidates for the development of nanoscale thermoelectric
and spintronic devices.