摘要： [Display omitted] •Switch from n-type to p-type conductivity in SnO2 has been studied.•Computational DFT+U method where used.•X-ray diffraction and X-ray photoelectron spectroscopy where used.•Al- and N-codoped SnO2 compound shows stable p-type conductivity.•Low resistivity (3.657×10−1Ωcm) has been obtained.•High carrier concentration (4.858×1019cm−3) has been obtained. The long-sought fully transparent technology will not come true if the n region of the p–n junction does not get as well developed as its p counterpart. Both experimental and theoretical efforts have to be used to study and discover phenomena occurring at the microscopic level in SnO2 systems. In the present paper, using the DFT+U approach as a main tool and the Vienna ab initio Simulation Package (VASP) we reproduce both intrinsic n-type as well as p-type conductivity in concordance to results observed in real samples of SnO2 material. Initially, an oxygen vacancy (1.56mol% concentration) combined with a tin-interstitial (1.56mol% concentration) scheme was used to achieve the n-type electrical conductivity. Later, to attain the p-type conductivity, crystal already possessing n-type conductivity, was codoped with nitrogen (1.56mol% concentration) and aluminium (12.48mol% concentration) impurities. Detailed explanation of structural changes endured by the geometry of the crystal as well as the changes in its electrical properties has been obtained. Our experimental data to a very good extent matches with the results found in the DFT+U modelling. 出版者： Elsevier B.V 出版日期： 2015-05-01 出處： Chemical Physics, 2015-05, Vol.452, p.71-77 版權： 2015 Elsevier B.V. 識別號： ISSN: 0301-0104 識別號： ISSN: 1873-4421 識別號： DOI: 10.1016/j.chemphys.2015.03.002
