Related papers: Functionalized MXenes as Effective Polyselenides I…
The lithium manganese oxide spinel Li$_x$Mn$_2$O$_4$, with $0\leq x\leq 2$, is an important example for cathode materials in lithium ion batteries. However, an accurate description of Li$_x$Mn$_2$O$_4$ by first-principles methods like…
Ether-based electrolytes exhibit excellent compatibility with Li metal anodes, but their instability at high voltages limits their use in high-voltage Li metal batteries. To address this issue, we introduce an alternative perfluorobutane…
Covalently functionalizing mechanical exfoliated monolayer and bilayer graphenides with {\lambda}-iodanes led to the discovery that the monolayers supported on a SiO2 substrate are considerably more reactive than bilayers as demonstrated by…
Radionuclides sequestration through adsorption technology has attracted much attention due to its unique characters such as high removal efficiency, low cost, and ease of operation. In this work, the interaction mechanism of…
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density…
There is increasing interest in materials that combine energy-storing functions with augmented mechanical properties, ranging from flexibility in bending to stretchability to structural properties. In the case of lithium-ion batteries,…
The hole carrier field-effect mobility of hybrid molybdenum disulfide (MoS2) nanoparticles suspended in poly(3-hexylthiophene) (P3HT) thin film transistor (TFT) was found to be enhanced when it compared to P3HT-only TFTs. The improvement in…
We present a theory study of the physisorption of the series of methylbenzenes (toluene, xylene and mesitylene), as well as benzene, on graphene. This is relevant for the basic understanding of graphene used as a material for sensors and as…
We use first-principles density functional theory to investigate how lithium sulfide and polysulfide clusters (Li2S, Li2S2, Li2S4, Li2S6, Li2S8, and S8) bind to Goldene, a new two-dimensional gold allotrope. All Li-S species exhibit robust…
We present a first-principles density functional theory study of the structural, electronic, optical, and thermoelectric properties of Sc2BeX4 (X = S, Se) chalcogenides for energy applications. Both compounds are dynamically and…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…
Despite advancements in silicon-based anodes for high-capacity lithium-ion batteries, their widespread commercial adoption is still hindered by significant volume expansion during cycling, especially at high active mass loadings crucial for…
High-energy-density lithium metal batteries require electrolytes that enable fast ion transport and form a stable solid-electrolyte interphase (SEI) to sustain high-rate cycling, a process that remains challenging to capture experimentally.…
The monoclinic (m-LBO) and tetragonal (t-LBO) polymorphs of LiBO2 have significant potential for applications such as solid electrolytes and electrode coatings of lithium-ion batteries. While comparative experimental studies of electron and…
Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (\ce{Zr}-doped) MXenes, such as \ce{Ti3C2}…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention due to their tunable structural, electronic, and spin-related properties, particularly in the presence of point defects and molecular…
Transition metal dichalcogenides like MoS2 can exist many phases like the semiconducting 2H and the metallic 1T phases which have shown intriguing properties for energy and electrocatalytic applications. However, the 2H and 1T phases…
Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. However, pristine WSe2 exhibits limited electrical…
Graphene-oxide hybrid structures offer the opportunity to combine the versatile functionalities of oxides with the excellent electronic transport in graphene. Understanding and controlling how the dielectric environment affects the…
Boron rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical and mechanical properties of recently synthesized boron…