The I-III-VI2 compounds are direct energy-gap semiconductors showing very interesting electrical and optical properties, which can be applied in various fields. Solar cell technologies using Cu-III-VI2 based chalcopyrite semiconductors have made rapid progress in recent years. In particular, CuInGaSe2 (CIGS) based solar cells have been extensively reported in comparison to other chalcopyrite semiconductor based solar cells, primarily because of its large absorption coefficient (more than 105 cm-1 near the bandgap region) and its bandgap energy of between 1.0 and 1.7 eV at room temperature. Conversion efficiencies for polycrystalline CIGS based solar cells have been significantly improved over recent years and the best cell is now reported at 19.2 % [1]. On the other hand, Ag-III-VI2 based chalcopyrite semiconductors, especially AgGaS2, is promising material for nonlinear optics. AgInS2 is also respected for nonlinear optics as well as AgGaS2 material. However, AgInS2 has two crystal forms such as chalcopyrite and orthorhombic. The orthorhombic form is stable at more than 620 ? and the chalcopyrite form is stable at less than 620 ?. Therefore, a growth of chalcopyrite AgInS2 crystal is difficult .
In this work, molecular dynamics simulation was carried out in the following scheme. Atom positions, volume and velocity were revised in each time-step in the calculation using Gear?s fifth-order algorithm [2]. We cleared that diffusion constants of vacancy were also independent of high pressure and a vacancy diffuses with a switching mechanism to the nearest-neighbor in lattice site. Using this result, we could obtain AgInS2 single phase at 700 ?C under 22.5 MPa. The sample indicated a chalcopyrite structure, nearly stoichiometry and n-type by means of X-ray diffraction, electron probe microanalysis and thermoprobe analysis, respectively.

[1] K. Ramanathan, M. A. Contreras, C. L. Perkins, S, Asher, F. S. Hasoon, J. Keane,
D. Young, M. Romero, W. Metzger, R. Noufi,
[ABSTRACT TRUNCATED TO 2000 LETTERS]

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