Rare-Earths (Pr, Pm, Sm, Dy, and Tm)-Doped SnO2: Ab Initio, Mean Field, and Monte Carlo Calculation

Es-semyhy, M.; Salmani, E.; Rouchdi, M.; Syad, Badr Ait; Ez‐Zahraouy, H.; Hassanaı̈n, N.; Mzerd, A.; Sadoqi, Mostafa; Bentayeb, Farida; Benyoussef, A.

doi:10.1007/s10948-020-05442-0

Cited by 6 publications

(1 citation statement)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This finding has initiated recommendations for the dependence of oxides of confinement and strain engineered on delafossites, whose electronic structure mimics that of the parent materials. Controlling doping in these frameworks is fundamental to achieve bound states between oxygen openings and d electrons, which play a crucial role in energy harvesting and storage applications. − Therefore, the exploration and exploitation of charge transfer at epitaxial oxide interfaces involves the interplay between doping and related electron material science to nucleate novel electronic states with designed relationships …”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

Ramaraj,

SKS,

Zhang

et al. 2023

J. Phys. Chem. C

View full text Add to dashboard Cite

We study the effects of Fe doping on the structural, electronic conductivity, elastic constants, and thermal conductivity of Sn 1−x Fe x O 2 (0 ≥ x ≤ 1) oxides by orbital hybridization as a consequence of charge remuneration of Fe 2+ /Fe 3+ and charge transfer using density functional theory calculations. We derive an effective spin-pseudospin Hamiltonian (H effective ) on the subspace of states with separately involved t 2g orbitals at each Fe site and visualize the combined atomic orbitals to form various molecular orbitals. Here, we determined that the mixed-valence electrons empowered by Fe 2+ −O 2− −Fe 3+ pairings in higher concentrations prevail through the double exchange-coupled pair. Specifically, we examined the oxygen positional parameters, average bond length, octahedral distortion, electronic structure, bulk modulus, shear modulus, Young's modulus, Poisson ratio, and thermal conductivity, which were significantly affected by the concentrations of x (0, 0.1, 0.3, 0.5, 0.7, 0.9, and 1), leading to negative shear and Young's moduli, a large Gruneisen parameter, and a lower Debye temperature. We estimate an ultralow thermal conductivity for Sn 1−x Fe x O 2 of around 0.002−1.5 W m −1 K −1 at 300 K. We also found that fixations of the 0.5 and 0.3 dopants lead to ultralow thermal conductivity. The electronic structure of SnO 2 is 3.582 eV, and the maximum valence band is composed of the O-2p and Sn-5p states, while the conduction band minimum is between the O-2p and Sn-5s states. Fe doping modulates the bond strengths in Sn 1−x Fe x O 2 by introducing intermediate energy levels and increasing the degree of hybridization of the Fe-d, Sn-p, and O-p electron states. The reduced thermal conductivity at ambient temperature makes the material an effective candidate for use in thermal management materials and optoelectronic devices.

show abstract