First‐Principles Modeling of Point Defects and Complexes in Thin‐Film Solar‐Cell Absorber CuInSe2
Sign Up to like & getrecommendations! Published in 2017 at "Advanced electronic materials"
DOI: 10.1002/aelm.201600353
Abstract: Point defects and complexes may affect significantly physical, optical, and electrical properties of semiconductors. The Cu(In,Ga)Se2 alloy is an absorber material for low-cost thin-film solar cells. Several recently published computational investigations show contradicting results for… read more here.
Keywords: point defects; thin film; defects complexes; point ... See more keywords
The impact of point defects on the optical and electrical properties of cubic ZrO2
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-020-01520-7
Abstract: First-principles calculations based on the full-potential linear augmented plane wave approach are applied herein to investigate the electronic, optical, and electrical properties of intrinsic point defects in cubic ZrO2. The exchange–correlation potential is treated using… read more here.
Keywords: cubic zro2; point defects; impact point; optical electrical ... See more keywords
Anomalous Strain Rate Sensitivity of Flow Stress in Ni3Ge Single Crystals. The role of Point Defects
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DOI: 10.1007/s11182-017-1099-2
Abstract: The paper considers the strain rate sensitivity of flow stress in Ni3Ge single crystals having high-energy antiphase boundaries detected in experiments for the strain rate variation. The concentration of point defects is estimated by the… read more here.
Keywords: point defects; rate sensitivity; sensitivity flow; strain rate ... See more keywords
Point defects at the Σ5(012)[100] grain boundary in TiN and the early stages of Cu diffusion: An ab initio study
Sign Up to like & getrecommendations! Published in 2018 at "Acta Materialia"
DOI: 10.1016/j.actamat.2017.11.005
Abstract: Abstract Diffusion of impurities along grain boundaries of compound materials is of high relevance for multiple practical applications. In this work, we perform a case study of Cu-impurity diffusion along the special coincident site lattice… read more here.
Keywords: 012 100; diffusion; point defects; tin ... See more keywords
Impact of point defects on the elastic properties of BaZrO3: Comprehensive insight from experiments and ab initio calculations
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DOI: 10.1016/j.actamat.2018.08.042
Abstract: Abstract Acceptor doped BaZrO3 is the prototype of proton conducting perovskites which are of strong interest as electrolytes for intermediate temperature fuel cells. Elastic properties of both dry and hydrated Y-doped BaZrO3 (1.5–17 mol% Y)… read more here.
Keywords: doped bazro3; point defects; impact point; initio calculations ... See more keywords
Point defects in MoS 2 : Comparison between first-principles simulations and electron spin resonance experiments
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DOI: 10.1016/j.apsusc.2017.04.249
Abstract: Abstract Several native point defects in MoS2 are theoretically studied, using first-principles simulations. The isotropic g-values of these defects are computed, and compared to recently reported experimental results, obtained from electron spin resonance experiments performed… read more here.
Keywords: principles simulations; point defects; spin resonance; first principles ... See more keywords
Point defects induced work function modulation of β-Ga2O3
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DOI: 10.1016/j.apsusc.2018.09.236
Abstract: Abstract Effect of point defects such as vacancies and interstitials on the work function of β-Ga2O3 thin films grown by pulsed laser deposition was investigated. Relative change in Ag3 and Ag6 Raman phonon modes indicated… read more here.
Keywords: ga2o3; work function; point defects; oxygen ... See more keywords
Intrinsic point defects in pristine and Zn-doped GaAs nanowire surfaces: A first-principles investigation
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DOI: 10.1016/j.apsusc.2020.145906
Abstract: Abstract Utilizing first-principles calculations, we have systematically investigated on the impact of surface point defects on the stability, electronic and optical properties of pristine and Zn-doped GaAs nanowires. Different defect types (antisite, interstitial and vacancy… read more here.
Keywords: pristine doped; point defects; gaas nanowires; doped gaas ... See more keywords
Processing, point defects and photoluminescence of Pr-CaTiO3 phosphors
Sign Up to like & getrecommendations! Published in 2018 at "Ceramics International"
DOI: 10.1016/j.ceramint.2018.05.042
Abstract: Abstract Perovskite structured calcium titanate can be directly synthesized at room temperature. Other partial amorphous phase will have started to crystallize at 600 °C following the incorporation of Pr ion into the lattice. The doping mechanism… read more here.
Keywords: temperature; processing point; point defects; catio3 ... See more keywords
Intrinsic point defects and charge carrier trapping in monolayer BiOX (X = I, Br, and Cl)
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DOI: 10.1016/j.ceramint.2021.07.230
Abstract: Abstract Two-dimensional (2D) layered bismuth oxyhalides, BiOX (X = I, Br, and Cl), have great potential in optoelectronics and photocatalysis applications. The intrinsic point defects are crucial for carrier conductivity and transport. However, the understanding for defect… read more here.
Keywords: intrinsic point; carrier trapping; point defects; charge carrier ... See more keywords
Point defects in buckled and asymmetric washboard phases of arsenic phosphorus: A first principles study
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DOI: 10.1016/j.commatsci.2017.09.002
Abstract: Abstract Based on first-principles plane wave method within density functional theory using the generalized gradient approximation, we investigate the effects of point defects on the electronic and magnetic properties of single-layer phases of AsP. We… read more here.
Keywords: point defects; asymmetric washboard; point; first principles ... See more keywords