First-principle study of the structural, electronic, and thermodynamic properties of cuprous oxide under pressure

Zemzemi, M.; Elghoul, N.; Khirouni, K.; Alaya, S.

doi:10.1134/s1063776114020228

Cited by 14 publications

(6 citation statements)

References 34 publications

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“…Other calculations also show such a difference. Notably, the gap is well within the range of 0.43-0.7 eV suggested by a number of GGA calculations [7,8,11,12,21]. With regard to the GGA+U calculations, the current value is very close to the similar calculations performed using the Vienna Ab initio simulation package [21].…”

Section: Electronic Band Structuresupporting

confidence: 78%

“…The p-type Cu 2 O is useful in thin film transistors and in optoelectronic, nanoelectronic, spintronic and photovoltaic applications [5,7]. Under ambient conditions, Cu 2 O crystallizes in the cuprite structure [1,2,8]. This phase of Cu 2 O is also being explored to see the thermodynamic and thermoelectric (TE) properties [4,[8][9][10].…”

Section: Introductionmentioning

confidence: 99%

“…Under ambient conditions, Cu 2 O crystallizes in the cuprite structure [1,2,8]. This phase of Cu 2 O is also being explored to see the thermodynamic and thermoelectric (TE) properties [4,[8][9][10]. Attempts are also made to tailor the TE properties by means of doping.…”

Section: Introductionmentioning

confidence: 99%

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Band structure and thermoelectric properties of $$\hbox {Cu}_{2}\hbox {O}$$ from GGA and GGA+U approaches

Maurya

Joshi

2019

Bull Mater Sci

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Electronic band structures and thermoelectric (TE) properties of cuprous oxide crystallizing in the Pn3m space group are investigated using the linearized augmented plane wave method. The generalized gradient approximation (GGA) and GGA+U approaches are adopted for calculations at the level of the density functional theory. After achieving the ground state of the crystal, the electronic band structures are calculated. The ab initio calculations are interfaced with the Boltzmann transport equations to unveil TE properties. We have found the Seebeck coefficient, power factor and electrical conductivity to compute the electronic fitness function (EFF) further. The effect of temperature is also studied. The EFF suggests that the material may become a useful TE material after p-type doping.

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Section: Electronic Band Structuresupporting

confidence: 78%

Section: Introductionmentioning

confidence: 99%

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Band structure and thermoelectric properties of $$\hbox {Cu}_{2}\hbox {O}$$ from GGA and GGA+U approaches

Maurya

Joshi

2019

Bull Mater Sci

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“…Under ambient conditions, Cu 2 O crystallizes in a simple cubic structure, which belongs to space group Pn-3m. Under hydrostatic pressure, cuprous oxide transforms into tetragonal or hexagonal structure [23] [34] [65]. Growth constraints tend to guide Cu 2 O in the (111) direction.…”

Section: Bulk Propertiesmentioning

confidence: 99%

First Principles Study of the Structural and Electronic Properties of the ZnO/Cu<sub>2</sub>O Heterojunction

Zemzemi¹,

Alaya²

2015

MSA

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Many materials have been used in nanostructured devices; the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu 2 O oxides have recently emerged as promising materials for high-efficiency nanostructured devices. In this work, we are interested in the characterization of the surface and interface through nanoscale modeling based on ab initio (Density Functional Theory (DFT), Local Density Approximation (LDA), Generalized Gradient Approximation (GGA-PBE), and Pseudopotential (PP)). This study aims also to build a supercell containing a ZnO/Cu 2 O heterojunction and study the structural properties and the discontinuity of the valence band (band offset) from a semiconductor to another. We investigate crystal terminations of ZnO (0001) and Cu 2 O (0001). We calculate the energies of the polar surfaces and the work function in the c-axis for both oxides. We built a zinc oxide layer in the wurtzite structure along the [0001] direction, on which we placed a copper oxide layer in the hexagonal structure (CdI 2-type). We choose the method of Van de Walle and Martin to calculate the energy offset. This approach fits well with the DFT. Our calculations give us a value that corresponds to other experimental and theoretical values.

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“…Cuprous oxide (Cu 2 O) is a semiconducting compound. It crystallizes in cubic, hexagonal (CdI 2 -type), and tetragonal (CdCl 2 -type) structures at different pressures. − Under ambient conditions, Cu 2 O has the cubic structure. , It is widely used in thin-film transistors, optoelectronic, and nanoelectronic, spintronic, and photovoltaic applications. − Although there is progress, the nature of bonding in Cu 2 O is still not well understood . Initially, Cu 2 O was considered to be ionic, and partial occupancies in Cu-d,s,p shells were also suggested later. − The X-ray diffraction and convergent beam electron diffraction measurement combined with multipole refinement confirmed charge depletion from Cu-3d states on hybridization .…”

Section: Introductionmentioning

confidence: 99%

Electron Localization Function and Compton Profiles of Cu₂O

Maurya

Joshi

2019

J. Phys. Chem. A

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The nature of bonding in the cubic cuprous oxide is studied by means of the theoretical tools, namely, the electron localization function and Compton profiles. The isotropic Compton profiles together with the anisotropies in the directional Compton profiles are presented. Taking free-atom Compton profiles, the charge-transfer model is also applied. The first-principles calculations based on the GGA are performed, and the self-interaction correction is incorporated, adopting the GGA+U approach. Both types of calculations are performed deploying the linearized augmented plane-wave (LAPW) method. The effect of selfinteraction correction on the electron localization function, Compton profiles, and anisotropies is discussed. The electron localization function reveals ionic behavior in the ( 110) plane and covalent nature in the Cu−O bond intersecting plane. The GGA+U exhibits more covalent nature. The two LAPW calculations of the Compton profiles show better agreement with the available experimental data than the free-atom profiles. Among all of the calculations undertaken, the GGA+U shows the best agreement with the experiment. The GGA+U calculation shows more anisotropic behavior in directional Compton profiles.

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First-principle study of the structural, electronic, and thermodynamic properties of cuprous oxide under pressure

Cited by 14 publications

References 34 publications

Band structure and thermoelectric properties of $$\hbox {Cu}_{2}\hbox {O}$$ from GGA and GGA+U approaches

Band structure and thermoelectric properties of $$\hbox {Cu}_{2}\hbox {O}$$ from GGA and GGA+U approaches

First Principles Study of the Structural and Electronic Properties of the ZnO/Cu<sub>2</sub>O Heterojunction

Electron Localization Function and Compton Profiles of Cu₂O

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First-principle study of the structural, electronic, and thermodynamic properties of cuprous oxide under pressure

Cited by 14 publications

References 34 publications

Band structure and thermoelectric properties of $$\hbox {Cu}_{2}\hbox {O}$$ from GGA and GGA+U approaches

Band structure and thermoelectric properties of $$\hbox {Cu}_{2}\hbox {O}$$ from GGA and GGA+U approaches

First Principles Study of the Structural and Electronic Properties of the ZnO/Cu&lt;sub&gt;2&lt;/sub&gt;O Heterojunction

Electron Localization Function and Compton Profiles of Cu2O

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First Principles Study of the Structural and Electronic Properties of the ZnO/Cu<sub>2</sub>O Heterojunction

Electron Localization Function and Compton Profiles of Cu₂O