In the framework of the ComCIGS-II project our team performs large scale ab-initio calculations on the materials related to thin film solar cells, focusing on three main areas of interest:

  • the properties of the light absorber layer involving materials like CuInSe2, CuInS2, CuGaSe2, CuIn5Se8, (see Figure 1) and their interaction with various impurities from the buffer layer (CdS, Zn(O,S)), and the effect of Na and K dopants on the atomic and electronic structure of these materials
  • the chemisorption, diffusion and reaction of Se, Na, K and O on the Mo surfaces, adsorbate patterns, and simulating scanning tunnelling microscopy (STM) images to provide guidelines for future experiments (see Figure 2)
  • the interaction between the Mo back-contact and the MoSe2 layer (see Figure 3) forming between the Mo surfaces and the light absorber layer, explicitly including the weak van der Waals forces into the calculations to describe the morphology of the Mo-MoSe2 interface, and to calculate its electronic properties
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