Ductile deformation mechanism in semiconductor α-Ag2S

Guodong Li*, Qi An, Sergey I. Morozov, Bo Duan, William A. Goddard, Qingjie Zhang, Pengcheng Zhai, G. Jeffrey Snyder

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


Inorganic semiconductor α-Ag2S exhibits a metal-like ductile behavior at room temperature, but the origin of this high ductility has not been fully explored yet. Based on density function theory simulations on the intrinsic mechanical properties of α-Ag2S, its underlying ductile mechanism is attributed to the following three factors: (i) the low ideal shear strength and multiple slip pathways under pressure, (ii) easy movement of Ag–S octagon framework without breaking Ag−S bonds, and (iii) a metallic Ag−Ag bond forms which suppresses the Ag–S frameworks from slipping and holds them together. The easy slip pathways (or easy rearrangement of atoms without breaking bonds) in α-Ag2S provide insight into the understanding of the plastic deformation mechanism of ductile semiconductor materials, which is beneficial for devising and developing flexible semiconductor materials and electronic devices.

Original languageEnglish (US)
Article number44
Journalnpj Computational Materials
Issue number1
StatePublished - Dec 1 2018

ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications


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