Structure, electronic, and vibrational properties of amorphous AsS 2 and Ag AsS 2: Experimentally constrained density functional study

J. Akola, P. Jóvári, I. Kaban, I. Voleská, J. Kolář, T. Wágner, R. O. Jones

Research output: Contribution to journalArticle

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Abstract

Density functional/molecular dynamics simulations and experimental data (x-ray and neutron diffraction, extended x-ray absorption fine structure) have been combined to determine structural and other properties of amorphous AsS2 and AgAsS2. These semiconductors represent the two small regions of the Ag-As-S ternary diagram where homogeneous glasses form, and they have quite different properties, including ionic conductivities. We find excellent agreement between the experimental results and large-scale (over 500 atoms) simulations, and we compare and contrast the structures of AsS2 and AgAsS2. The calculated electronic structures, vibrational densities of states, ionic mobilities, and cavity distributions of the amorphous materials are discussed and compared with data on crystalline phases where available. The high mobility of Ag in solid state electrolyte applications is coupled to the large cavity volume in AsS2 and local modifications of the covalent As-S network in the presence of Ag.

Original languageEnglish
Article number064202
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume89
Issue number6
DOIs
Publication statusPublished - Feb 24 2014

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Electronic structure
electronic structure
ionic mobility
X rays
cavities
amorphous materials
Ionic conductivity
Neutron diffraction
x ray absorption
ion currents
Electrolytes
neutron diffraction
Molecular dynamics
x ray diffraction
simulation
fine structure
diagrams
electrolytes
Semiconductor materials
molecular dynamics

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Structure, electronic, and vibrational properties of amorphous AsS 2 and Ag AsS 2 : Experimentally constrained density functional study. / Akola, J.; Jóvári, P.; Kaban, I.; Voleská, I.; Kolář, J.; Wágner, T.; Jones, R. O.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 89, No. 6, 064202, 24.02.2014.

Research output: Contribution to journalArticle

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