Defect-free and crystallinity-preserving ductile deformation in semiconducting Ag2S

Masaaki Misawa, Hinata Hokyo, Shogo Fukushima, Kohei Shimamura, Akihide Koura, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta



Typical ductile materials are metals, which deform by the motion of defects like dislocations in association with non-directional metallic bonds. Unfortunately, this textbook mechanism does not operate in most inorganic semiconductors at ambient temperature, thus severely limiting the development of much-needed flexible electronic devices. We found a shear-deformation mechanism in a recently discovered ductile semiconductor, monoclinic-silver sulfide (Ag2S), which is defect-free, omni-directional, and preserving perfect crystallinity. Our first-principles molecular dynamics simulations elucidate the ductile deformation mechanism in monoclinic-Ag2S under six types of shear systems. Planer mass movement of sulfur atoms plays an important role for the remarkable structural recovery of sulfur-sublattice. This in turn arises from a distinctively high symmetry of the anion-sublattice in Ag2S, which is not seen in other brittle silver chalcogenides. Such mechanistic and lattice-symmetric understanding provides a guideline for designing even higher-performance ductile inorganic semiconductors.

ジャーナルScientific reports
出版ステータスPublished - 12月 2022

ASJC Scopus subject areas

  • 一般


「Defect-free and crystallinity-preserving ductile deformation in semiconducting Ag2S」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。