Annealed SnO2 thin films: Structural, electrical and their magnetic properties

Mehraj, Sumaira; Ansari, M. Shahnawaze; Alimuddin, Alimuddin

doi:10.1016/j.tsf.2015.04.065

Cited by 107 publications

(36 citation statements)

References 57 publications

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“…Therefore, all materials were modeled as nonmagnetic, which could lead to errors in predicted band gap values for materials that do show magnetic ordering other than ferromagnetic. In fact, some of the materials are known to be antiferromagnetic (V 2 O 5 ) or ferromagnetic (SnO 2 , SnS 2 ) in their defective forms [111][112][113], but the primary focus of this work is to investigate the pristine bulk phase.…”

Section: Technical Detailsmentioning

confidence: 99%

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

et al. 2021

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Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, density-functional theory (DFT) with the Hubbard U correction (DFT+U) applied to band edge states is a computationally tractable approach to improve the accuracy of band gap predictions beyond that of DFT calculations based on (semi)local functionals. At variance with DFT approximations, which are not intended to describe optical band gaps and other excited-state properties, DFT+U can be interpreted as an approximate spectral-potential method when U is determined by imposing the piecewise linearity of the total energy with respect to electronic occupations in the Hubbard manifold (thus removing self-interaction errors in this subspace), thereby providing a (heuristic) justification for using DFT+U to predict band gaps. However, it is still frequent in the literature to determine the Hubbard U parameters semiempirically by tuning their values to reproduce experimental band gaps, which ultimately alters the description of other total-energy characteristics. Here, we present an extensive assessment of DFT+U band gaps computed using self-consistent ab initioU parameters obtained from density-functional perturbation theory to impose the aforementioned piecewise linearity of the total energy. The study is carried out on 20 compounds containing transition-metal or p-block (group III-IV) elements, including oxides, nitrides, sulfides, oxynitrides, and oxysulfides. By comparing DFT+U results obtained using nonorthogonalized and orthogonalized atomic orbitals as Hubbard projectors, we find that the predicted band gaps are extremely sensitive to the type of projector functions and that the orthogonalized projectors give the most accurate band gaps, in satisfactory agreement with experimental data. This work demonstrates that DFT+U may serve as a useful method for high-throughput workflows that require reliable band gap predictions at moderate computational cost.

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Section: Technical Detailsmentioning

confidence: 99%

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

et al. 2021

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“…It is worth highlighting that the mode with the highest intensity at 662 cm -1 can be attributed to the symmetric stretching of Zn-O bonds in the SnO4 tetrahedra of the inverse Zn2SnO4. The weak Raman band at 690 cm -1 can be assigned to the A2u mode, while the peak at 776 cm -1 can be attributed to the first order Eg (translational), A1g (symmetric Sn-O stretching), and B2g (asymmetric Sn-O stretching) active Raman vibrational modes of SnO2 [25][26][27]. All these Raman modes confirm that the ZTO/TO MPs exist exclusively in a heterostructure.…”

Section: X-ray Diffraction and Raman Studiesmentioning

confidence: 69%

Fabrication of a Selective Sensor Amplification Probe Modified with Multi-Component Zn2SnO4/SnO2 Heterostructured Microparticles as a Robust Electrocatalyst for Electrochemical Detection of Antibacterial Drug Secnidazole

et al. 2021

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In this study, we synthesized heterostructured zinc stannate/tin oxide microparticles (ZTO/TO MPs) by a simple coprecipitation method and used them as an effective electrode material for the electrochemical detection of the antibacterial drug secnidazole (SCZ). The as-prepared ZTO/TO MPs were characterized by XRD, Raman, FE-SEM, HR-TEM, EDX, and XPS analyses. The physiochemical studies clearly proved that the fabricated ZTO/TO MPs were formed in a heterostructure phase without other impurities. A glassy carbon electrode modified with the synthesized ZTO/TO MPs showed an excellent and improved electrocatalytic activity in the electrochemical reduction of SCZ. Using differential pulse voltammetry (DPV), an impressive linear calibration range, extending from 0.01 to 193 μM, was observed, coupled with a detection limit of 0.0054 μM and a sensitivity of 0.055 μA/μM. In addition, the ZTO/TO MPs/GCE showed very good selectivity for the detection of SCZ in the presence of a number of biological, inorganic, and structurally related compounds. Finally, the ZTO/TO MPs/GCE was investigated for the analysis of SCZ in human blood serum samples. A very good recovery was obtained when spiking the blood serum with SCZ, highlighting the good applicability of the ZTO/TO MPs/GCE for the electrochemical analysis of SCZ in complex biological samples.

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“…Therefore, all materials were modeled as nonmagnetic, which could lead to errors in predicted band gap values for materials that do show magnetic ordering other than ferromagnetic. In fact, some of the materials are known to be antiferromagnetic (V 2 O 5 ) or ferromagnetic (SnO 2 , SnS 2 ) in their defective forms [107][108][109], but the primary focus of this work is to investigate the pristine bulk form.…”

Section: Technical Detailsmentioning

confidence: 99%

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Kirchner-Hall,

Zhao,

Xiong

et al. 2021

Preprint

View full text Add to dashboard Cite

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, density-functional theory (DFT) with the Hubbard U correction (DFT+U) applied to band edge states is a computationally tractable approach to improve the accuracy of band gap predictions beyond that of DFT calculations based on (semi)local functionals. At variance with DFT approximations, which are not intended to describe optical band gaps and other excited-state properties, DFT+U can be interpreted as an approximate spectral-potential method when U is determined by imposing the piecewise linearity of the total energy with respect to electronic occupations in the Hubbard manifold (thus removing self-interaction errors in this subspace), thereby providing a (heuristic) justification for using DFT+U to predict band gaps. However, it is still frequent in the literature to determine the Hubbard U parameters semiempirically by tuning their values to reproduce experimental band gaps, which ultimately alters the description of other total-energy characteristics. Here, we present an extensive assessment of DFT+U band gaps computed using self-consistent ab initio U parameters obtained from density-functional perturbation theory to impose the aforementioned piecewise linearity of the total energy. The study is carried out on 20 compounds containing transition-metal or p-block (group III-IV) elements, including oxides, nitrides, sulfides, oxynitrides, and oxysulfides. By comparing DFT+U results obtained using nonorthogonalized and orthogonalized atomic orbitals as Hubbard projectors, we find that the predicted band gaps are extremely sensitive to the type of projector functions and that the orthogonalized projectors give the most accurate band gaps, in satisfactory agreement with experimental data. This work demonstrates that DFT+U may serve as a useful method for high-throughput workflows that require reliable band gap predictions at moderate computational cost.

show abstract

Annealed SnO2 thin films: Structural, electrical and their magnetic properties

Cited by 107 publications

References 57 publications

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Fabrication of a Selective Sensor Amplification Probe Modified with Multi-Component Zn2SnO4/SnO2 Heterostructured Microparticles as a Robust Electrocatalyst for Electrochemical Detection of Antibacterial Drug Secnidazole

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

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