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Article
Open AccessInvestigating the role of undercoordinated Pt sites at the surface of layered PtTe2 for methanol decomposition
Transition metal dichalcogenides, by virtue of their two-dimensional structures, could provide the largest active surface for reactions with minimal materials consumed, which has long been pursued in the desig...
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Article
Open AccessDual-plasmonic Au@Cu7S4 yolk@shell nanocrystals for photocatalytic hydrogen production across visible to near infrared spectral region
Near infrared energy remains untapped toward the maneuvering of entire solar spectrum harvesting for fulfilling the nuts and bolts of solar hydrogen production. We report the use of Au@Cu7S4 yolk@shell nanocrysta...
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Article
Open AccessGiant shift upon strain on the fluorescence spectrum of VNNB color centers in h-BN
We study the effect of strain on the physical properties of the nitrogen antisite-vacancy pair in hexagonal boron nitride (h-BN), a color center that may be employed as a quantum bit in a two-dimensional material...
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Article
Open AccessAb initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride
Highly correlated orbitals coupled with phonons in two-dimension are identified for paramagnetic and optically active boron vacancy in hexagonal boron nitride by first principles methods which are responsible ...
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Article
Open AccessThe influence of dilute aluminum and molybdenum on stacking fault and twin formation in FeNiCoCr-based high entropy alloys based on density functional theory
Stacking faults, as defects of disordered crystallographic planes, are one of the most important slip** mechanisms in the commonly seen lattice, face-centered cubic (FCC). Such defects can initiate twinning ...
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Article
Open AccessTunable Schottky barrier in graphene/graphene-like germanium carbide van der Waals heterostructure
The structural and electronic properties of van der Waals (vdW) heterostructrue constructed by graphene and graphene-like germanium carbide were investigated by computations based on density functional theory ...
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Article
Open AccessCyclability evaluation on Si based Negative Electrode in Lithium ion Battery by Graphite Phase Evolution: an operando X-ray diffraction study
Artificial graphite (FSN) additive is employed as internal structural label for projecting cyclability of Si material native electrode in a mass ratio of Si/FSN = 1.0 in Li ion battery (LIB). Results of operando ...
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Article
Open AccessPlatinum-trimer decorated cobalt-palladium core-shell nanocatalyst with promising performance for oxygen reduction reaction
Advanced electrocatalysts with low platinum content, high activity and durability for the oxygen reduction reaction can benefit the widespread commercial use of fuel cell technology. Here, we report a platinum...
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Article
Nitrogen-vacancy diamond sensor: novel diamond surfaces from ab initio simulations
The great properties of the paramagnetic nitrogen-vacancy (NV) color center in diamond predestine it for nanoscale sensor applications; however, these properties are often compromised when NV centers reside ne...
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Article
Open AccessSynthesis of two-dimensional TlxBi1−x compounds and Archimedean encoding of their atomic structure
Crystalline atomic layers on solid surfaces are composed of a single building block, unit cell, that is copied and stacked together to form the entire two-dimensional crystal structure. However, it appears tha...
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Article
Open AccessA Strategy to Create Spin-Split Metallic Bands on Silicon Using a Dense Alloy Layer
To exploit Rashba effect in a 2D electron gas on silicon surface for spin transport, it is necessary to have surface reconstruction with spin-split metallic surface-state bands. However, metals with strong spi...
