Melt Growth and Physical Properties of Bulk LaInO<sub>3</sub> Single Crystals

Galazka, Zbigniew; Irmscher, K.; Ganschow, Steffen; Župančić, Martina; Aggoune, Wahib; Draxl, Claudia; Albrecht, M.; Klimm, D.; Kwasniewski, Albert; Schulz, Tobias; Pietsch, Mike; Dittmar, A.; Grueneberg, Raimund; Juda, U.; Schewski, Robert; Bergmann, Sabine; Cho, Hyeongmin; Char, K.; Schroeder, Thomas; Bickermann, Matthias

doi:10.1002/pssa.202100016

Cited by 12 publications

(16 citation statements)

References 28 publications

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“…LaInO 3 has an orthorhombic perovskite structure of space group Pbnm, containing four formula units per unit cell. The optimized structural parameters a= 5.70 Å, b= 5.94 Å, and c= 8.21 Å are in good agreement with experimental values [31]. The corresponding pseudocubic unit cell is defined such to have the same volume per LaInO 3 formula as the orthorhombic structure [for more details, we refer to the Supporting Information (SI) [32]].…”

Section: Pristine Materialssupporting

confidence: 66%

“…This value is obtained as t c = 0 LIO ∆E/eP 0 LIO . Here, LIO ∼ 24 is the relative permittivity of LaInO 3 [31,42], and ∆E= 1 eV represents the energy difference between the valence-band edge of LaInO 3 and the conduction-band edge of BaSnO 3 at the interface, obtained by the PBEsol functional [see Fig. 1(a)].…”

Section: Impact Of the Laino 3 Thickness In Stoichiometric Periodic H...mentioning

confidence: 99%

“…On the other hand, it makes the system metallic without a clear critical thickness. With the recent advances in achieving high-quality BaSnO 3 and LaInO 3 single crystals [6,31,44] as well as interfaces [7,29], our predictions open up a perspective for exploring interfacial charge densities in combinations of these materials in view of potential electronic applications.…”

Section: (F) and (G)]mentioning

confidence: 99%

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Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness

Aggoune

Draxl

2021

npj Comput Mater

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Two-dimensional electron gases (2DEG), arising due to quantum confinement at interfaces between transparent conducting oxides, have received tremendous attention in view of electronic applications. Here, we explore the potential of interfaces formed by two lattice-matched wide-gap oxides of emerging interest, i.e., the polar, orthorhombic perovskite LaInO3 and the nonpolar, cubic perovskite BaSnO3, employing first-principles approaches. We find that the polar discontinuity at the interface is mainly compensated by electronic relaxation through charge transfer from the LaInO3 to the BaSnO3 side. This leads to the formation of a 2DEG hosted by the highly dispersive Sn-s-derived conduction band and a 2D hole gas of O-p character, strongly localized inside LaInO3. We rationalize how polar distortions, termination, thickness, and dimensionality of the system (periodic or non-periodic) can be exploited in view of tailoring the 2DEG characteristics, and why this material is superior to the most studied prototype LaAlO3/SrTiO3.

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Section: Pristine Materialssupporting

confidence: 66%

Section: Impact Of the Laino 3 Thickness In Stoichiometric Periodic H...mentioning

confidence: 99%

Section: (F) and (G)]mentioning

confidence: 99%

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Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness

Aggoune

Draxl

2021

npj Comput Mater

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“…Weak absorption below the main onset [7] suggested that such transitions could be an intrinsic property of orthorhombic perovskites with fully occupied d orbitals. More recently [17], an optical gap of about 4.35 eV was reported, where the observed weak transitions below the main onset were attributed to point-defects.…”

Section: Introductionmentioning

confidence: 91%

“…Details of the growth procedure were reported in Ref. [17]. Wafers of up to 10×10 mm 2 size could be prepared from large single crystal grains.…”

Section: B Experimentsmentioning

confidence: 99%

Fingerprints of optical absorption in the perovskite LaInO$_{3}$: Insight from many-body theory and experiment

Aggoune,

Irmscher,

Nabok

et al. 2021

Preprint

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We provide a combined theoretical and experimental study of the electronic structure and the optical absorption edge of the orthorhombic perovskite LaInO3. Employing density-functional theory and many-body perturbation theory, we predict a direct electronic quasiparticle band gap of about 5 eV and an effective electron (hole) mass of 0.31 (0.48) m0. We find the lowest-energy excitation at 0.2 eV below the fundamental gap, reflecting a sizeable electron-hole attraction. Since the transition from the valence band maximum (VBM, Γ point) is, however, dipole forbidden the onset is characterized by weak excitations from transitions around it. The first intense excitation appears about 0.32 eV above. Interestingly, this value coincides with an experimental value obtained by ellipsometry (4.80 eV) which is higher than the onset from optical absorption spectroscopy (4.35 eV). The latter discrepancy is attributed to the fact that the weak transitions that define the optical gap are not resolved by the ellipsometry measurement. The absorption edge shows a strong dependency on the light polarization, reflecting the character of the involved valence states. Temperaturedependent measurements show a redshift of the optical gap by about 120 meV by increasing the temperature from 5 to 300 K. Renormalization due to zero-point vibrations is extrapolated from the latter measurement to amount to 150 meV. By adding the excitonic binding energy of 0.2 eV obtained theoretically to the experimental optical absorption onset, we determine the fundamental band gap at room temperature to be 4.55 eV.

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Confinement of Electrons at the LaInO₃/BaSnO₃ Heterointerface

Pfützenreuter

Kim

Cho

et al. 2022

Adv Materials Inter

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temperature mobility of 320 cm 2 V −1 s −1 at a carrier density of 8.0 × 10 19 cm −3 in a bulk single crystal. [8] Furthermore, BaSnO 3 is a transparent wide bandgap semiconductor with a bandgap of 3.1 eV, which makes it suitable for high power applications like field effect transistors (FET). [9] To exploit the full potential of a FET, a 2D electron gas (2DEG) with high carrier density and mobility is highly desirable. The formation of a 2DEG at the LaInO 3 /BaSnO 3 interface was found and studied experimentally by Kim et al. in 2016 and thereafter [10,11] and has been theoretically investigated using several models. [12][13][14] Analysis of the Seebeck coefficient as well as Poisson-Schrödinger simulations suggested a thickness of ≈1 nm for the 2DEG. [14] Recently, another similar polar interface, namely LaScO 3 /BaSnO 3 , has been investigated. [15,16] In this paper we report on the epitaxial growth of LaInO 3 / BaSnO 3 heterointerfaces using a SrSnO 3 buffer layer on NdScO 3 substrates. We provide clear evidence for the enhancement of the conductance at the LaInO 3 /BaSnO 3 interface for a compensated BaSnO 3 :La channel layer. More importantly, we report on the length scale of the charge accumulation at the heterointerface and with that further support the finding of a 2DEG at the heterointerface. We also present the low temperature electrical properties of the heterointerface, displaying reduced carrier density and increased mobility Results and Discussion Structural Properties of the HeterostructureA high-resolution X-ray diffraction (HRXRD) 2θ−ω scan around the (220) NdScO 3 Bragg reflection shows three contributions, which can be attributed to the BaSnO 3 and SrSnO 3 films as well as to the NdScO 3 substrate (see Figure 1a). The SrSnO 3 film peak appears at 44.7°, which corresponds to a vertical lattice parameter of 4.056 Å. This coincides with the expected vertical lattice parameter of a fully compressively strained film, which is obtained from linear elasticity theory under the assumption of a Poisson ratio of ν = 0.23 and a lattice mismatch of 0.5% in [1-10] direction and 0.8% in [001] direction of the NdScO 3 substrate. [17] An reciprocal space mappings (RSM) measurement (Figure 1c) in the vicinity of the asymmetric (332) NdScO 3 substrate reflection exhibits the SrSnO 3 contribution directly belowThe properties of the conductance at the LaInO 3 /BaSnO 3 heterointerface are reported. The heterointerface is formed by covering the semi-insulating BaSnO 3 :La thin films with 10 nm LaInO 3 films, which are all epitaxially grown on NdScO 3 substrates. Structural properties of BaSnO 3 thin films are investigated by means of X-ray diffraction and transmission electron microscopy and exhibit a threading dislocation density of 6 × 10 10 cm −2 . Via capacitance-voltage (C-V) measurements, clear evidence is present for the accumulation of electrons at the interface within 2.5 nm in the BaSnO 3 layer, confirming the formation of a 2D electron gas (2DEG). Additionally, temperature dependent Hall effect measurem...

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Melt Growth and Physical Properties of Bulk LaInO₃ Single Crystals

Cited by 12 publications

References 28 publications

Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness

Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness

Fingerprints of optical absorption in the perovskite LaInO$_{3}$: Insight from many-body theory and experiment

Confinement of Electrons at the LaInO₃/BaSnO₃ Heterointerface

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Melt Growth and Physical Properties of Bulk LaInO3 Single Crystals

Cited by 12 publications

References 28 publications

Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness

Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness

Fingerprints of optical absorption in the perovskite LaInO$_{3}$: Insight from many-body theory and experiment

Confinement of Electrons at the LaInO3/BaSnO3 Heterointerface

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Melt Growth and Physical Properties of Bulk LaInO₃ Single Crystals

Confinement of Electrons at the LaInO₃/BaSnO₃ Heterointerface