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Mostrando ítems 11-18 de 18
Artículo
Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
(Royal Society of Chemistry, 2022-06)
Oxychalcogenides represent a large chemical space with potential application as thermoelectric materials due to their low thermal conductivity. However, the nature of this behaviour is still under debate. Understanding the ...
Artículo
Charting the Lattice Thermal Conductivities of I-III-VI2Chalcopyrite Semiconductors
(American Chemical Society, 2022)
Chalcopyrite-structured semiconductors have promising potential as low-cost thermoelectric materials, but their thermoelectric figures of merit must be increased for practical applications. Understanding their thermal ...
Artículo
Optical absorption and nonradiative decay mechanism of E′ center in silica
(American Physical Society, 1998)
We report ab initio configuration interaction calculations on the optical transitions of the E′ center, a hole trapped at an oxygen vacancy, ( - O)3Si• +(O - )3, in silica. We found two competing excitation mechanisms: (1) ...
Artículo
Effects of the capping ligands, linkers and oxide surface in the electron injection mechanism of copper sulfide Quantum Dots sensitized solar cells
(Royal Society of Chemistry, 2017)
Because of the different components that constitute a quantum dots solar cells, QDSCs, and the difficulty of experimentally isolate the effect of each of them on the adsorption spectra of the system, we have modeled different ...
Artículo
High-throughput screening of the thermoelastic properties of ultrahigh-temperature ceramics
(American Chemical Society, 2021)
Ultrahigh-temperature ceramics (UHTCs) are a group of materials with high technological interest because of their applications in extreme environments. However, their characterization at high temperatures represents the ...
Artículo
Interaction of Pd with α-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
(American Physical Society, 2002)
The Pd/α-Al2O3(0001) interface at low Pd coverage has been studied by a variety of theoretical methods and models at this metal-oxide interface. All results are consistent and predict a noticeable interaction dominated by ...
Artículo
Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties
(Wiley, 2019-06-07)
Ceria‐titania interfaces play a crucial role in different chemical processes but are especially promising for the photocatalytic splitting of water using light in the visible wavelength region when Pt is added to the system. ...
Artículo
Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension
(Springer Verlag, 2017)
Interfacial tension of some hydrocarbon/water systems, including a mixture of aliphatic and aromatic hydrocarbons, has been estimated on the basis of molecular dynamics simulations. The dependence of the interfacial ...