Pressure induced electronic and optical properties of rutile SnO2 by first principle calculations

Bakht, Khush; Mahmood, Tariq; Ahmed, Maqsood; Abid, Kamran

doi:10.1016/j.spmi.2015.12.021

Cited by 11 publications

(3 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The conduction band minimum (CBM) and the valence band maximum (VBM) are located at the same G point, which is consistent with the calculation results [ 14 – 15 ] indicating that SnO 2 is a direct bandgap semiconductor. In this work, the calculated bandgap is 1.28 eV, which is consistent with previous calculation results [ 16 – 18 ]. However, the bandgap is lower than the experimental value of 3.6 eV [ 19 ], which is caused by the underestimation of the cross-correlation energy by the GGA function.…”

Section: Resultssupporting

confidence: 92%

Structural and electronic properties of SnO₂ doped with non-metal elements

Yu¹,

Wang²,

Huang³

et al. 2020

Beilstein J. Nanotechnol.

View full text Add to dashboard Cite

Crystal structure and electronic properties of SnO2 doped with non-metal elements (F, S, C, B, and N) were studied using first-principles calculations. The theoretical results show that doping of non-metal elements cannot change the structure of SnO2 but result in a slight expansion of the lattice volume. The most obvious finding from the analysis is that F-doped SnO2 has the lowest defect binding energy. The doping with B and S introduced additional defect energy levels within the forbidden bandgap, which improved the crystal conductivity. The Fermi level shifts up due to the doping with B, F, and S, while the Fermi level of SnO2 doped with C or N has crossed the impurity level. The Fermi level of F-doped SnO2 is inside the conduction band, and the doped crystal possesses metallicity. The optical properties of SnO2 crystals doped with non-metal elements were analyzed and calculated. The SnO2 crystal doped with F had the highest reflectivity in the infrared region, and the reflectance of the crystals doped with N, C, S, and B decreased sequentially. Based on this theoretical calculations, F-doped SnO2 is found to be the best photoelectric material for preparing low-emissivity coatings.

show abstract

Section: Resultssupporting

confidence: 92%

Structural and electronic properties of SnO₂ doped with non-metal elements

Yu¹,

Wang²,

Huang³

et al. 2020

Beilstein J. Nanotechnol.

View full text Add to dashboard Cite

show abstract

“…Fig. 4(a) shows a direct bandgap at the high symmetry point G, and the bandgap is 1.318 eV, which is similar to the result calculated in the literature [19]. So the calculated results can be proved to be reasonable.…”

Section: Energy Band Structuressupporting

confidence: 83%

“…The local density approximations (LDA) of the Ceperley-Alder and Perdew-Zunger (CA-PZ) parameters are chosen for the exchange and correlation potentials. [19] According to the Monkhorst-Pack scheme [20], the K grid point in the Brillouin zone is selected as 2 × 2 × 2. The cell and atomic relaxations were carried out until the residual forces were smaller than 0.5 eV/nm and the internal stress was less than 0.1 GPa.…”

Section: Calculation Methods and Modelmentioning

confidence: 99%

First-Principles Study of Electronic Structure and Magnetic Properties of SnO₂Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (V_O)

Liu

Shi

Pang

et al. 2023

J. Phys.: Conf. Ser.

View full text Add to dashboard Cite

The formation energies, electronic structures, and magnetic properties of a series of SnO2 systems co-doped with transition metals (Mo, Ru, Rh, and Pd) and oxygen vacancies (VO) were investigated using plane-wave density functional theory with ultra-soft pseudopotentials. The results show that the formation energy of the Mo-VO-SnO2 system was the smallest among the doped systems, indicating that the system was the easiest to form. The net magnetic moments of the X-VO-doped SnO2 systems (X = Mo, Ru, and Rh) are not zero, indicating that the systems are all in the ferromagnetic state. Among them, the Mo-VO-doped SnO2 system had an enormous net magnetic moment, highest spin polarization rate, and best ferromagnetism, making it an excellent ferromagnetic candidate material. The ferromagnetism of the doping systems originates from the strong hybridization of the 4d orbitals of the unpaired electrons in the dopants. The VO-SnO2 does not exhibit any magnetic properties. Therefore, VO doesn’t play a role in the generation of magnetism

show abstract

Study of electronic structure and optical properties of Sn0.9375TM0.0625O2 (TM=Mo, Ru, Rh, Pd, Ag) based on the first-principles

Wang,

et al. 2024

Opt Quant Electron

View full text Add to dashboard Cite

Pressure induced electronic and optical properties of rutile SnO2 by first principle calculations

Cited by 11 publications

References 31 publications

Structural and electronic properties of SnO₂ doped with non-metal elements

Structural and electronic properties of SnO₂ doped with non-metal elements

First-Principles Study of Electronic Structure and Magnetic Properties of SnO₂Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (V_O)

Study of electronic structure and optical properties of Sn0.9375TM0.0625O2 (TM=Mo, Ru, Rh, Pd, Ag) based on the first-principles

Contact Info

Product

Resources

About

Pressure induced electronic and optical properties of rutile SnO2 by first principle calculations

Cited by 11 publications

References 31 publications

Structural and electronic properties of SnO2 doped with non-metal elements

Structural and electronic properties of SnO2 doped with non-metal elements

First-Principles Study of Electronic Structure and Magnetic Properties of SnO2Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (VO)

Study of electronic structure and optical properties of Sn0.9375TM0.0625O2 (TM=Mo, Ru, Rh, Pd, Ag) based on the first-principles

Contact Info

Product

Resources

About

Structural and electronic properties of SnO₂ doped with non-metal elements

Structural and electronic properties of SnO₂ doped with non-metal elements

First-Principles Study of Electronic Structure and Magnetic Properties of SnO₂Co-doped with Transition Metals (Mo, Ru, Rh, and Pd) and Oxygen Vacancies (V_O)