OICC Press Journal of Nanostructure in Chemistry 2193-8865 3 1 (December 2013) 2013 04 25 Ab initio simulations of p-type porous silicon nanostructures 10.1186/2193-8865-3-21 EN Emilye Rosas Landa Loustau Centro de Investigación en Energía, Universidad Nacional Autónoma de México (UNAM), Temixco, CP, 62580, MX Centro de Ciencias de la Complejidad (UNAM), Mexico, CP, 04510, MX Jesús A del Río Centro de Investigación en Energía, Universidad Nacional Autónoma de México (UNAM), Temixco, CP, 62580, MX Centro de Ciencias de la Complejidad (UNAM), Mexico, CP, 04510, MX Julia Tagüeña-Martínez Centro de Investigación en Energía, Universidad Nacional Autónoma de México (UNAM), Temixco, CP, 62580, MX Luis E Sansores Instituto de Investigaciones en Materiales (UNAM), Mexico, CP, 04510, MX Rocío Nava Centro de Investigación en Energía, Universidad Nacional Autónoma de México (UNAM), Temixco, CP, 62580, MX Journal Article 2013 04 25 Abstract Abstract The morphology of porous silicon (p-Si) depends on several parameters such as the doping type and the carriers’ concentration of the crystalline silicon substrate. The electrolytes used in the p-Si fabrication also have an important role. The final structure determines if p-Si is luminescent or suitable for photonic applications. Experimental results on p-Si produced by electrochemical etching show that although the carriers are greatly reduced by the etching process, boron atoms remain in the bulk. The study of p-type porous silicon nanostructures by means of an ab initio computational simulation might help to understand how boron atoms influence the p-Si final structure. Here, we report electronic and topological properties of ten p-type porous silicon structures as an extension of our previous paper on p-type crystalline silicon. Our results suggest that the boron atoms can not remain bonded on the porous surface but do so in the bulk. The presence of impurities changes the bond distance of their neighbors within a radius of 5 Å. The energy of the models is essentially the same for all the boron positions in the silicon backbone. The high electronic density around the boron impurity could influence the trajectory of an HF ion entering a p-Si pore during the fabrication process.