Designing Semiconductors from the Assembly of Close-Packed Slabs

The
crystal structures significantly affect the electrical, optical,
and mechanical properties of materials, leading to exotic physical
phenomena in advanced functional materials. Solid solutions are often
employed for crystal manipulation with the goal of discovering new
atomic structures possessing novel properties. A practical guideline
for adjusting the atomic structure symmetry of different materials
is highly expected for the design of functional materials. By examining
the similarity of close-packed layers in inorganic materials with
different functionalities, a linear dependency between structural
symmetry and composition is revealed. “Layer stacking slabs”
can serve as a concise and practical pathway for structural manipulation
by layer-stacking-unit rearrangement, which is promising for designing
materials with various crystal symmetries and characteristics. This
layer-stacking-oriented structure manipulation is further confirmed
by X-ray diffraction, transmission electron microscopy imaging, and
synchrotron X-ray pair distribution function analysis. Following the
close-packed layer spacing guidance, a new possible thermoelectric
material system of (I–V–VI2)–(V2–VI3) has been experimentally synthesized
in this work, thereby expanding the range of thermoelectric candidates.
The layer-spacing-based structural indicator exhibits the potential
for accelerating the exploration of new functional materials across
different application fields.