Theoretical study of electronic, magnetic and optical properties of TM (V, Cr, Mn and Fe) doped SnO2: ab-initio and Monte Carlo simulation

Structural, Electronic, Magnetic, and Hyperfine Properties of V-doped SnO2 (Sn1–xVxO2, x: 0, 0.042, 0.084, and 0.125). A DFT-Based Study

“…This result suggests that the direction of the local magnetic moments is random, resulting in a zero total magnetization and a paramagnetic ground state of Sn 1−x V x O 2 for x = 0.084. These results are in perfect agreement with those reported by Salmani et al 20 and Roy et al (ref 22. Only a V−V separation of 6.7 Å was considered) and Wang et al 17,18 In the later work, only two configurations were studied: one of these corresponds to the case when the V impurities are as close as possible and the second one corresponds to V atoms being as far as possible in the 2a × 2a × 2c (48 atoms) SC used (refs 17 and 18).…”

“…Based on the p-DOS projected in the V muffin-tin spheres, we find that the mentioned impurity states inside the gap are originated by V-4d states hybridized with neighboring O1-2p and O2-2p states. Our results confirm those obtained by Salmani et al 20 and refute the half-metallic character of Sn 1−x V x O 2 reported in ref 17. This erroneous result can be attributed to the fact that this study was performed using the GGA approximation for the XC potential.…”

“…36−43 In particular, V-doping is expected to have significant effect on optical response 25,44,45 name "vanadium" is originated in the mythological Scandinavian god Vanadis because of its multicolored compounds), its electronic and catalytic properties, 25,44 and it can induce a ferromagnetic response at high temperature. 17,18,20,22 Based on the previous discussion, it is clear that a realistic calculation could be of great interest to unravel the electronic structure of the SnO 2 -doped system and obtain a better interpretation of the experimental results. Also, an accurate prediction of the electronic and structural effects induced by the V-dopant in the SnO 2 host lattice as a function of the Vconcentration could be of great importance for the development of materials with new functionalities.…”

Performance analysis of MAPbI3 based perovskite solar cells employing diverse charge selective contacts: Simulation study

“…In another report, SnO2 has been used as an efficient ETM in planar PSCs synthesized using low temperature ALD method, yielding a PCE of 18% along with no hysteresis (Baena et al, 2015). The recent results using SnO2 as an ETM in PSCs showed high performance similar to TiO2 and ZnO in planar architecture, with Voc of 1090 mV and PCE of 20.3% (Anaraki et al, 2016) and also SnO2 have received more attention due to its electronic structure (Salmani et al, 2018). However, these promising PSCs still suffer from the use of small organic molecule based Spiro-OMeTAD as HTM.…”

Implementing Room‐Temperature Fabrication of Flexible Amorphous Sn–Si–O TFTs via Defect Control

“…Tin oxide (SnO 2 ) is a crystalline oxide with a wide bandgap around 3.6 eV. [ 8 ] It has been widely employed in technological applications such as gap sensors, solar cell, and transparent electrodes due to its excellent electrical properties, nontoxicity, eco‐friendliness, and low cost. [ 9 ] However, the application of TFT with SnO 2 acted as channel layer has been limited due to high net carrier concentration.…”