2021/08/11 by S. Idrissi, L. Bahmad, Idrissi, S. +3 · 3 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Ab initio #Band gap #Chalcogenide Semiconductor Thin Films #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Doping #Electronic band structure #Electronic structure #FOS: Physical sciences #Gas Sensing Nanomaterials and Sensors #Inorganic chemistry #Materials Science (cond-mat.mtrl-sci) #Materials science #Metallurgy #Optoelectronics #Organic chemistry #Physics #Rutile #Semiconductor #Statistical Mechanics (cond-mat.stat-mech) #Sulfur #Sulfur dioxide #Transition Metal Oxide Nanomaterials #cond-mat.mtrl-sci #cond-mat.stat-mech
paper · pdf · doi:10.48550/arxiv.2108.05156
published in arXiv (Cornell University) (Cornell University)
arxiv created 2021/08/11 · openalex publication_date 2021/08/11 · arxiv updated 2021/08/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29
In this work, we study the effect of doping the Rutile-type dioxide SnO2 material by the non-metal Sulfur (S) atoms on the electronic properties. In fact, we have used the ab-initio method applied on the basis of the Density Functional Theory (DFT) using the Quantum Espresso code. Through the density of states and the band structure calculations for different concentrations have been deduced. When doping the SnO2 material with 6% of Sulfur (S), we found a perfect symmetry between up and down spin states in the total DOS confirming the non-magnetic behavior of this material doped SnO2 with 6% of Sulfur. It is also worth to note that the SnO2 material doped with 6% of Sulfur, exhibits a semiconductor of the P-type. Moreover the band gap decreases when increasing the concentration of doping the SnO2 by Sulfur. Our results are in good agreement with the existing literature both experimental and theoretical.