Very recently, a
new class of the multicationic and -anionic entropy-stabilized
chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula
has been successfully fabricated and characterized experimentally
[Zihao Deng
et al.
,
Chem. Mater. 32,
6070 (
2020
)]. Motivated by the recent experiment, herein,
we perform density functional theory-based first-principles calculations
in order to investigate the structural, mechanical, electronic, optical,
and thermoelectric properties. The calculations of the cohesive energy
and elasticity parameters indicate that the alloy is stable. Also,
the mechanical study shows that the alloy has a brittle nature. The
GeSnPbSSeTe alloy is a semiconductor with a direct band gap of 0.4
eV (0.3 eV using spin–orbit coupling effect). The optical analysis
illustrates that the first peak of Im(ε) for the GeSnPbSSeTe
alloy along all polarization directions is located in the visible
range of the spectrum which renders it a promising material for applications
in optical and electronic devices. Interestingly, we find an optically
anisotropic character of this system which is highly desirable for
the design of polarization-sensitive photodetectors. We have accurately
predicted the thermoelectric coefficients and have calculated a large
power factor value of 3.7 × 10
11
W m
–1
K
–2
s
–1
for p-type. The high
p-type power factor is originated from the multiple valleys near the
valence band maxima. The anisotropic results of the optical and transport
properties are related to the specific tetragonal alloy unit cell.