Abstract
By combining X-ray absorption fine structure and X-ray diffraction measurements with density functional and molecular dynamics simulations, we study the structure of a set of AgxBi1−xS2 nanoparticles, a materials system of considerable current interest for photovoltaics. An apparent contradiction between the evidence provided by X-ray absorption and diffraction measurements is solved by means of the simulations. We find that disorder in the cation sublattice induces strong local distortions, leading to the appearance of short Ag–S bonds, the overall lattice symmetry remaining close to hexagonal.
Highlights
The structures considered were the following: Bi-substituted acanthite (AcB), schapbachite (Sch), matildite (Mat), and matildite with random cation site occupation (MaR)
Dimetal chalcogenides of general formula I−V−VI2, in which I = Cu, Ag, or an alkali metal, V = Sb or Bi, and VI = S, Se, or Te, have recently attracted attention as an interesting class of materials for energy conversion from light and heat
By combining X-ray absorption fine structure and X-ray diffraction measurements with density functional and molecular dynamics simulations, we study the structure of a set of AgxBi1−xS2 nanoparticles, a materials system of considerable current interest for photovoltaics
Summary
The structures considered were the following: Bi-substituted acanthite (AcB), schapbachite (Sch), matildite (Mat), and matildite with random cation site occupation (MaR). Schapbachite was obtained by filling the cation sites randomly with Ag and Bi. A similar process was applied for random matildite: The cation sites were considered all equal and randomly filled with either Bi or Ag. Table 2 summarizes the main details of the cells used for the structural simulation.
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