Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress

Liu, Qi‐Jun; Liu, Zheng‐Tang; Gao, Qiang; Feng, Li; Tian, Hao; Feng, Yongbao; Zeng, Wei

doi:10.1016/j.physleta.2011.02.062

Cited by 14 publications

(7 citation statements)

References 35 publications

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“…The elastic constants that describe the mechanical and dynamical behavior of the CuAlO 2 crystal system are calculated to be c 11 = 282.6, c 12 = 73.0, c 13 = 78.9, c 33 = 531.9, c 44 = 45.4 GPa using the method as implemented in the CASTEP code, which includes the calculation of stress for a given strain. The elastic constants are found to be close to those calculated by Liu et al (c 11 = 277.7, c 12 = 68.9, c 13 = 82.7, c 33 = 533.7, c 44 = 41.0 GPa, [1,35]). The difference arises due to the use of a different exchange correlation energy functional.…”

supporting

confidence: 87%

Electronic structure and optical properties of CuAlO₂under biaxial strain

Ghosh

Sarkar

Mitra

et al. 2012

J. Phys.: Condens. Matter

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An ab initio calculation has been carried out to investigate the biaxial strain ( - 10.71% < ε < 9.13%) effect on elastic, electronic and optical properties of CuAlO(2). All the elastic constants (c(11), c(12), c(13), c(33)) except c(44) decrease (increase) during tensile (compressive) strain. The band gap is found to decrease in the presence of tensile as well as compressive strain. The relative decrease of the band gap is asymmetric with respect to the sign of the strain. Significant differences between the parallel and perpendicular components of the dielectric constant and the optical properties have been observed due to anisotropic crystal structure. It is further noticed that these properties are easily tunable by strain. Importantly, the collective oscillation of the valence electrons has been identified for light polarized perpendicular to the c-axis. From calculations, it is clear that the tensile strain can enhance the hole mobility as well as the transparency of CuAlO(2).

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supporting

confidence: 87%

Electronic structure and optical properties of CuAlO₂under biaxial strain

Ghosh

Sarkar

Mitra

et al. 2012

J. Phys.: Condens. Matter

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“…[ 78,79 ] The computed PBE + U + D2 cell parameters are found to be 2.87 and 17.08 Å along a and c directions, respectively. These values are in good agreement with those reported in the literature (experimental [ 29,78–81 ] and/or theoretical studies [ 82–84 ] ) with a standard variation ranged between 0.02 and 0.13 Å.…”

Section: Computational Details and Structural Modelssupporting

confidence: 91%

First‐Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO₂ Surfaces

Fatihi

Gueddida

Hasnaoui

et al. 2023

Physica Status Solidi (b)

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In order to provide atomistic insights on the mechanism and stability of dye grafting to delafossite surfaces, the authors study, using density‐functional theory calculations in vacuo and in implicit solvent, the adsorption of carboxylic and phosphonic anchoring groups onto stoichiometric and defective slabs exposing the most stable (012) termination. A remarkable increase of the adsorption energies is found on the reduced surfaces when the vacancy is on the top surface layer, in proximity to the molecule. While on the pristine substrate, the monodentate anchoring is the most stable one, and on the reduced interface, a strong bidentate bridging anchoring mode is favored, after the transfer of the hydroxyl proton to the oxygen surface atom adjacent to the copper vacancy. Identification of a largely stable bidentate coordination suggests a possible long‐term device stability, as well as a larger efficiency of the interfacial hole injection, indicating that may be a good alternative to NiO in p‐type photocathodes.

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“…The phase or polytype transition of this material from the trigonal 3R to the hexagonal 2H phase can happen at 15.4 Gpa [37], with the 3R phase being studied more due to its better structural stability. It has been shown elsewhere that treating grain boundaries as a secondary phase of a material can help explain much of the transport behavior observed in polycrystalline samples [56].…”

Section: B Grain Boundariesmentioning

confidence: 99%

“…A previous work [19] looked at transparent conducting oxides (TCOs), and specifically 2H--phase CuAlO2, which has gained interest as a promising candidate for high temperature p--type thermoelectric applications [20]- [23] [24], because of its potential use in high temperature applications, due to a large band gap, high thermal stability, oxidation resistance, and low material costs [20], [21], [25]- [34]. Some experimental and theoretical studies [19], [20], [24], [35]- [37], have been done on the thermoelectric (TE) properties of the 2H phase of this material, however none have looked at the thermal conductivity using rigorous first principles simulations. Under specific cases of strain, n--type conduction can produce higher power factors than their p--type counterparts providing an interesting avenue for strain engineering to produce both n and p type legs from the same material [19].…”

Section: Introductionmentioning

confidence: 99%

The use of strain and grain boundaries to tailor phonon transport properties: A first-principles study of 2H-phase CuAlO2. II

Witkoske

Tong

Feng

et al. 2020

Journal of Applied Physics

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Transparent oxide materials, such as CuAlO2, a p--type transparent conducting oxide (TCO), have recently been studied for high temperature thermoelectric power generators and coolers for waste heat. TCO materials are generally low cost and non--toxic. The potential to engineer them through strain and nano--structuring are two promising avenues toward continuously tuning the electronic and thermal properties to achieve high zT values and low $cost/kW--hr devices. In this work, the strain--dependent lattice thermal conductivity of 2H CuAlO2 is computed by solving the phonon Boltzmann transport equation with interatomic force constants extracted from first--principles calculations. While the average bulk thermal conductivity is around 32 W/(K--m) at room temperature, it drops to between 5--15 W/(K--m) for typical experimental grain sizes from 3nm to 30nm at room temperature. We find that strain can offer both an increase as well as a decrease in the thermal conductivity as expected, however the overall inclusion of small grain sizes dictates the potential for low thermal conductivity in this material.

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Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress

Cited by 14 publications

References 35 publications

Electronic structure and optical properties of CuAlO₂under biaxial strain

Electronic structure and optical properties of CuAlO₂under biaxial strain

First‐Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO₂ Surfaces

The use of strain and grain boundaries to tailor phonon transport properties: A first-principles study of 2H-phase CuAlO2. II

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Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress

Cited by 14 publications

References 35 publications

Electronic structure and optical properties of CuAlO2under biaxial strain

Electronic structure and optical properties of CuAlO2under biaxial strain

First‐Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO2 Surfaces

The use of strain and grain boundaries to tailor phonon transport properties: A first-principles study of 2H-phase CuAlO2. II

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Product

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About

Electronic structure and optical properties of CuAlO₂under biaxial strain

Electronic structure and optical properties of CuAlO₂under biaxial strain

First‐Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO₂ Surfaces