Electronic structure, linear, nonlinear optical susceptibilities and birefringence of CuInX2 (X = S, Se, Te) chalcopyrite-structure compounds

The electronic structure, linear and nonlinear optical properties have been calculated for CuInX2 (X=S, Se, Te) chalcopyrite-structure single crystals using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method. We present results for band structure, density of states, and imaginary part of the frequency-dependent linear and nonlinear optical susceptibilities. We find that these crystals are semiconductors with direct band gaps. We have calculated the birefringence of these crystals. The birefringence is negative for CuInS2 and CuInSe2 while it is positive for CuInTe2 in agreement with the experimental data. Calculations are reported for the frequency-dependent complex second-order non-linear optical susceptibilities . The intra-band and inter-band contributions to the second harmonic generation increase when we replace S by Se and decrease when we replace Se by Te. We find that smaller energy band gap compounds have larger values of in agreement with the experimental data and previous theoretical calculations.Comment: 17 pages, 6 figure

Copper indium diselenide: crystallography and radiation-induced dislocation loops

Copper indium diselenide (CIS) is a prime candidate as the absorber layer in solar cells for use in extraterrestrial environments due to its good photovoltaic efficiency and ability to resist radiation damage. While CIS-based devices have been tested extensively in the laboratory using electron and proton irradiation, there is still little understanding of the underlying mechanisms which give rise to its radiation hardness. To gain better insight into the response of CIS to displacing radiation, transmission electron microscope samples have been irradiated in situ with 400 keV Xe ions at the Intermediate Voltage Electron Microscope facility at Argonne National Laboratory, USA. At room temperature, dislocation loops were observed to form and grow with increasing fluence. These loops have been investigated using g  ·  b techniques and inside/outside contrast analysis. They have been found to reside on {112} planes and to be interstitial in nature. The Burgers vector were calculated as b  = 1/6 221. The compositional content of these interstitial loops was found to be indistinguishable from the surrounding matrix within the sensitivity of the techniques used. To facilitate this work, experimental electron-diffraction zone-axis pattern maps were produced and these are also presented, along with analysis of the [100] zone-axis pattern