Systematic Band Gap Tuning of BaSnO<sub>3</sub> via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites

Lee, Seunghun; Wang, Haihang; Gopal, Priya; Shin, Jongmoon; Jaim, H. M. Iftekhar; Zhang, Xiaohang; Jeong, Se Young; Usanmaz, Demet; Curtarolo, Stefano; Fornari, Marco; Nardelli, Marco Buongiorno; Takeuchi, Ichiro

doi:10.1021/acs.chemmater.7b03381

Cited by 31 publications

(19 citation statements)

References 53 publications

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“…Recently, the DFT-ACBN0 [38] method was successfully applied to the band structure calculations of BaSnO3 and obtained gap value is in a good agreement with the experimental results [20]. An alternative approach is so-called GW approximation [21] based on the many-body perturbation theory and it is an accurate way to predict the fundamental gaps and band structure of solids.…”

Section: Introductionmentioning

confidence: 73%

The Electronic Band Structure of the BaSnO3 and SrSnO3 Perovskites Calculated within the GGA and GW Approaches

Syrotyuk¹,

Lopatynskyi²,

Shved³

2018

J. Nano- Electron. Phys.

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The Green's function method, implemented in the first order of the perturbation theory (GW), was applied for an accurate description of the electronic structure of cubic BaSnO3 and SrSnO3 perovskites. First, the band structure of these materials was calculated within the generalized gradient approximation (GGA). Then, in order to obtain the accurate band gaps, the quasiparticle corrections to the eigenenergies were evaluated. The calculated electronic structure by means of the GW approximation was compared to the structure obtained within the GGA. The application of quasiparticle corrections to the eigenenergies led to a significant widening of the band gaps and provided a much better agreement with the experimental data. The GW corrections to the band energies, found for both crystals at the points of the first Brillouin zone, are quite different. Consequently, the use of a scissor operator can lead to errors in a calculation of the optical constants.

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Section: Introductionmentioning

confidence: 73%

The Electronic Band Structure of the BaSnO3 and SrSnO3 Perovskites Calculated within the GGA and GW Approaches

Syrotyuk¹,

Lopatynskyi²,

Shved³

2018

J. Nano- Electron. Phys.

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“…The bandgap can, therefore, be tuned between that of BaSnO 3 and SrSnO 3 by alloying. 51,82,87 Epitaxial strain is also argued to have a strong influence on the bandgap due to its effect on the bond lengths/unit cell volume. 85,86 Bulk BaSnO 3 has a dielectric constant of 20 which is independent of temperature and frequency (between 1×10 3 Hz and 1×10 6 Hz).…”

Section: Optical and Dielectric Properties Of Basnomentioning

confidence: 99%

Wide Bandgap Perovskite Oxides with High Room‐Temperature Electron Mobility

Prakash

Jalan

2019

Adv Materials Inter

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Perovskite oxides are ABO 3-type compounds with a crystal structure capable of accommodating a large number of elements at Aand B-sites. Owing to their flexible structure and complex chemistry, they exhibit a wide range of functionalities as well as novel ground states at the interface. However, in comparison with conventional semiconductors such as silicon, they possess orders of magnitude lower room-temperature electron mobilities limiting their room-temperature electronic applications. For example, in a prototypical doped SrTiO 3 , the room-temperature electron mobility remains below 10 cm 2 V-1 s-1 regardless of the defect minimization. Discovery of high room-temperature mobility in alkaline-earth stannates

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“…atomic substitution) is another popular source of point-defects that, if properly controlled, can be used to tune some properties of the material. [32][33][34][35][36][37] An oxygen vacancy V O in an ionic material can range between two ideal limits: neutral, V × O and doubly positively-charged, V •• O , the neutral one being commonly associated with an F-center (color center) in perovskite structures. [38][39][40] Three previous theoretical studies addressed the issue of the formation of an oxygen vacancy in the CaSnO 3 perovskite.…”

Section: Introductionmentioning

confidence: 99%

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO₃perovskite

Maul

Santos

Casassa

et al. 2018

Phys. Chem. Chem. Phys.

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In this study we explore the implications of oxygen vacancy formation and of copper doping in the orthorhombic CaSnO3 perovskite, by means of density functional theory, focusing on energetic and electronic properties. In particular, the electronic charge distribution is analyzed by Mulliken, Hirshfeld-I, Bader and Wannier approaches. Calculations are performed at the PBE and the PBE0 level (for doping with Cu, only PBE0), with both spin-restricted and spin-unrestricted formulations; unrestricted calculations are used for spin-polarized cases and for the naturally open-shell cases (Cu doping). An oxygen vacancy is found to have the tendency to reduce Sn neighbors by giving rise to an energy band within the energy band-gap of the pristine system, close to the valence band. At variance with what happens in the CaTiO3 perovskite (also investigated here), an oxygen vacancy in the CaSnO3 perovskite is found to lose two valence electrons and thus to be positively charged so that no F-center is formed. Regarding Cu doping, when one Sn atom is substituted by a Cu one, the most stable configuration corresponds to having the Cu atom as a first neighbor to the vacancy. These findings shed some light on the catalytic and phosphorous host properties of this perovskite.

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Systematic Band Gap Tuning of BaSnO₃ via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites

Cited by 31 publications

References 53 publications

The Electronic Band Structure of the BaSnO3 and SrSnO3 Perovskites Calculated within the GGA and GW Approaches

The Electronic Band Structure of the BaSnO3 and SrSnO3 Perovskites Calculated within the GGA and GW Approaches

Wide Bandgap Perovskite Oxides with High Room‐Temperature Electron Mobility

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO₃perovskite

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Systematic Band Gap Tuning of BaSnO3 via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites

Cited by 31 publications

References 53 publications

The Electronic Band Structure of the BaSnO3 and SrSnO3 Perovskites Calculated within the GGA and GW Approaches

The Electronic Band Structure of the BaSnO3 and SrSnO3 Perovskites Calculated within the GGA and GW Approaches

Wide Bandgap Perovskite Oxides with High Room‐Temperature Electron Mobility

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3perovskite

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Resources

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Systematic Band Gap Tuning of BaSnO₃ via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO₃perovskite