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Boundary-engineering in nanostructures has the potential to dramatically impact the development of materials for high-efficiency conversion of thermal energy directly into electricity. In particular, nanostructuring of semiconductors can…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDCs) and black phosphorus (BP) have beneficial electronic, optical, and physical properties at the few-layer limit. As atomically thin materials, 2D TMDCs and BP are…
We study the plasmonic properties of coupled noble-metal nanochains in the case of different number of coupled chains and doping by different transition-metal (TM) atoms within the time-dependent density-functional theory (TDDFT) approach.…
Using density-functional-based methods, we show that the hole-doped Li_{x}BC and Na_{x}BC in P6_{3}/mmc crystal structure and C_{x} in graphite structure are capable of showing superconductivity, possibly with a T_{c} much higher than that…
Ultrananocrystalline diamond/hydrogenated amorphous carbon composite thin films synthesized via coaxial arc plasma possess a marked structural feature of diamond grains embedded in an amorphous carbon and a hydrogenated amorphous carbon…
Nonlinear light-matter interactions in structured materials are the source of exciting properties and enable vanguard applications in photonics. However, the magnitude of nonlinear effects is generally small, thus requiring high optical…
We investigate optical nonlinearities that are induced and enhanced due to the strong phonon resonance in hexagonal boron nitride. We predict and observe large sub-picosecond duration signals due to four-wave mixing (FWM) during resonant…
Tungsten trioxide adopts a variety of structures which can be intercalated with charged species to alter the electronic properties, thus forming `tungsten bronzes'. Similar optical effects are observed upon removing oxygen from WO_3,…
Manipulating nanoscale light-matter interactions on ultrafast time scales is indispensable for future polaritonic devices. Hyperbolic phonon polaritons (HPhPs) in van der Waals materials enable deep subwavelength confinement of…
Deterministic control of excitonic properties is key to advancing nanoscale optoelectronic and quantum technologies and to understanding diverse physical, optical, chemical, and biological phenomena. At the molecular scale, these properties…
A cell dynamics method for domain separation of diblock copolymers (DBCPs) interacting with nanoparticles (NPs) whose diffusion coefficients depend on chain configuration is proposed for self-assembly of DBCP/NP composites. Increasing NP…
NaxCoO2 has emerged as a material of exceptional scientific interest due to the potential for thermoelectric applications, and because the strong interplay between the magnetic and superconducting properties has led to close comparisons…
While diffusion distillation has enabled one-step generation through methods like Variational Score Distillation, adapting distilled models to emerging new controls -- such as novel structural constraints or latest user preferences --…
Impregnation of Phase Change Materials (PCMs) into a porous medium is a promising way to stabilize their shape and improve thermal conductivity which are essential for thermal energy storage and thermal management of small-size…
Uniaxial materials whose axial and tangential permittivities have opposite signs are referred to as indefinite or hyperbolic media. In such materials light propagation is unusual, leading to novel and often non-intuitive optical phenomena.…
We perform a combined experimental and theoretical investigation of the orientational dynamics of rod-like colloidal particles in dilute suspension as they are subjected to a time-dependent homogeneous planar elongational flow. Our…
We report the synthesis of bell-shaped Bi/Bi13S18Br2 metal/semiconductor heterostructures as a photocatalyst based on non-toxic and Earth-abundant elements. Their unique morphology arises from a multi-step growth process, involving 1) the…
Tunable composite materials with interesting physical behavior can be designed through integrating unique optical properties of solid nanostructures with the facile responses of soft matter to weak external stimuli, but this approach…
We study the optical properties of small gold chains doped with different transition metal (TM) atoms (Ni,Rh,Fe) by using the time-dependent density-functional theory (TDDFT) approach. The optical absorption spectrum of such systems…