Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>

Küfner, Sebastian; Schleife, André; Höffling, Benjamin; Bechstedt, F.

doi:10.1103/physrevb.86.075320

Cited by 32 publications

(9 citation statements)

References 76 publications

(107 reference statements)

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“…This result shows a good agreement with the experimental value [48], and with other recent theoretical ones obtained through HSE03+G 0 W 0 , LDA-1/2, and Tran-Blaha modified BeckeJohnson (TB-mBJ) [49][50][51][52]. Figure Table 1.…”

Section: Resultssupporting

confidence: 90%

Ab initio study of thermoelectric properties of doped SnO2 superlattices

Borges

Silva

Castro

et al. 2015

Journal of Solid State Chemistry

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Transparent conductive oxides, such as tin dioxide (SnO 2 ), have recently shown to be promising materials for thermoelectric applications. In this work we studied the thermoelectric properties of Fe-, Sb-and Zn-uniformly doping and co-doping SnO 2 , as well as of Sb and Zn planar (or delta)-doped layers in SnO 2 forming oxide superlattices (SLs). Based on the semiclassical Boltzmann transport equations (BTE) in conjunction with ab initio electronic structure calculations, the Seebeck coefficient (S) and figure of merit (ZT) are obtained for these systems, and are compared with available experimental data. The delta doping approach introduces a remarkable modification in the electronic structure of tin dioxide, when compared with the uniform doping, and colossal values for ZT are predicted for the delta-doped oxide SLs. This result is a consequence of the two-dimensional electronic confinement and the strong anisotropy introduced by the doped planes. In comparison with the uniformly doped systems, our predictions reveal a promising use of delta-doped SnO 2 SLs for enhanced S and ZT, which emerge as potential candidates for thermoelectric applications.

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Section: Resultssupporting

confidence: 90%

Ab initio study of thermoelectric properties of doped SnO2 superlattices

Borges

Silva

Castro

et al. 2015

Journal of Solid State Chemistry

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“…Surface thermodynamic calculations were performed based on previous studies, , which describe the relationship between the surface energy and the oxygen chemical potential. With ignorable dependence of pressure and temperature to solid, the surface energy as a function of oxygen chemical potential can be described as where γ, A , N Sn , and N O , respectively, stand for surface energy, surface area (considering both surfaces of slab models), and the number of Sn and O atoms in atomic models.…”

Section: Experimental Calculation Methodsmentioning

confidence: 99%

“…The study of the (100) surface has mainly focused on theoretical calculations. Similar to the (101) surface, different surface terminations may occur for the (100) surface depending on the oxygen chemical potential. , There are much less experimental results about the (100) surface. The 1 × 1 LEED pattern of the (100) surface was obtained .…”

Section: Introductionmentioning

confidence: 99%

Atomic Structure and Properties of SnO₂ (100) and (101) Surfaces and (301) Steps in the (100) Surface

Liu

Cheng

et al. 2020

J. Phys. Chem. C

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The atomic and electronic structures of SnO2 surfaces are closely related to their catalysis and gas detection properties. In this study, the atomic structure of SnO2 (100) and (101) surfaces has been directly imaged by aberration-corrected transmission electron microscopy. Combined with density functional theory calculations and image simulations, we show that the (100) and (101) surfaces are terminated with Sn, with large outward relaxations. Bond valence analysis indicates that the surface stability can be attributed to the dual oxidation states (+4 and + 2) that are stable for Sn. For both surfaces, the oxidation state of Sn at the surface is reduced to +2 to compensate the surface polarity. The (301) facets that form steps at the (100) surface are also reduced, with SnO stoichiometry and + 2 oxidation state for Sn.

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“…Using the example of polar and nonpolar InN surfaces Belabbes et al 86 demonstrated that the LDA-1/2 method allows an approximate computation of accurate QP excitations, that are on the same level as combined hybrid functional and GW results, even for extended surface systems. Further examples of LDA-1/2 studies include the electronic bands and their alignment in various III-V semiconductors and their polytypes, 87 the energetics of SnO 2 surfaces, 88 and the band offsets at AlAs/GaAs and Al x Ga 1−x As/GaAs interfaces 89 as well as Si/SiO 2 interfaces. 81 In a nutshell, the LDA-1/2 method provides a promising approach for an approximate description of QP characteristics of the electronic-structure of large scale semiconductor and insulator structure models at the computational cost of conventional (semi)local DFT.…”

Section: -5mentioning

confidence: 99%

Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN

et al. 2013

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The electronic and optical properties of zinc-blende (zb) Al x Ga 1−x N over the whole alloy composition range are presented in a joint theoretical and experimental study. Because zb-GaN is a direct ( v → c ) semiconductor and zb-AlN shows an indirect ( v → X c ) fundamental band gap, the ternary alloy exhibits a concentration-dependent direct-indirect band gap crossing point the position of which is highly controversial. The dielectric functions of zb-Al x Ga 1−x N alloys are measured employing synchrotron-based ellipsometry in an energy range between 1 and 20 eV. The experimentally determined fundamental energy transitions originating from the , X, and L points are identified by comparison to theoretical band-to-band transition energies. In order to determine the direct-indirect band gap crossing point, the measured transition energies at the X point have to be aligned by the calculated position of the highest valence state. Thereby density-functional theory (DFT) based approaches to the electronic structure, ranging from the standard (semi)local generalized gradient approximation (GGA), self-energy corrected local density approximation (LDA-1/2), and meta-GGA DFT (TB-mBJLDA) to hybrid functional DFT and many-body perturbation theory in the GW approximation, are applied to random and special quasirandom structure models of zb-Al x Ga 1−x N. This study provides interesting insights into the accuracy of the various numerical approaches and contains reliable ab initio data on the electronic structure and fundamental alloy band gaps of zb-Al x Ga 1−x N. Nonlocal Heyd-Scuseria-Ernzerhof-type hybrid-functional DFT calculations or, alternatively, GW quasiparticle calculations are required to reproduce prominent features of the electronic structure. The direct-indirect band gap crossing point of zb-Al x Ga 1−x N is found in the Al rich composition range at an Al content between x = 0.64 and 0.69 in hybrid functional DFT, which is in good agreement with x = 0.71 determined from the aligned experimental transition energies. Thus our study solves the long-standing debate on the nature of the fundamental zb-Al x Ga 1−x N alloy band gap.

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Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2

Cited by 32 publications

References 76 publications

Ab initio study of thermoelectric properties of doped SnO2 superlattices

Ab initio study of thermoelectric properties of doped SnO2 superlattices

Atomic Structure and Properties of SnO₂ (100) and (101) Surfaces and (301) Steps in the (100) Surface

Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN

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Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2

Cited by 32 publications

References 76 publications

Ab initio study of thermoelectric properties of doped SnO2 superlattices

Ab initio study of thermoelectric properties of doped SnO2 superlattices

Atomic Structure and Properties of SnO2 (100) and (101) Surfaces and (301) Steps in the (100) Surface

Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1−xN

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Atomic Structure and Properties of SnO₂ (100) and (101) Surfaces and (301) Steps in the (100) Surface