相关论文: Spatially-resolved electronic and vibronic propert…
Despite decades of extensive research on mechanical properties of diamond, much remains to be understood in term of plastic deformation mechanisms due to the poor deformability at room temperature. In a recent work in Advanced Materials, it…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Barcode magnetic nanowires typically comprise a multilayer magnetic structure in a single body with more than one segment type. Interestingly, owing to selective functionalization and novel interactions between the layers, barcode magnetic…
Electronic band structure for electrons bound on periodic minimal surfaces is differential-geometrically formulated and numerically calculated. We focus on minimal surfaces because they are not only mathematically elegant (with the surface…
Diamond is a unique material with exceptional physical and chemical properties that offers potential for the realization of high-performance devices with novel functionalities. For example diamond's high refractive index, transparency over…
The electronic structure and dielectric properties of the diamond, body centered cubic diamond (bc8), and hexagonal diamond (lonsdaleite) phases of carbon are computed using density functional theory and many-body perturbation theory with…
The assembly of colloidal cubic diamond is a challenging process since the shape and interaction parameters and the thermodynamic conditions where this structure is stable are elusive. The simultaneous use of shape-anisotropic particles and…
The kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Cs, Rb) have become a fascinating materials platform following the discovery of many novel quantum states due to the interplay between electronic correlation, topology, and geometry. Understanding…
Graphdiyne, atomically-thin 2D carbon nanostructure based on sp-sp2 hybridization, is an appealing system potentially showing outstanding mechanical and optoelectronic properties. Surface-catalyzed coupling of halogenated sp-carbon-based…
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functional structural prediction of the unexpected stabilization of a…
Integrated quantum photonics devices in diamond have tremendous potential for many quantum applications, including long-distance quantum communication, quantum information processing, and quantum sensing. These devices benefit from…
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we employ the first-principles crystal structure prediction to…
The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer…
The significance of mass spectrometry lies in its unparalleled ability to accurately identify and quantify molecules in complex samples, providing invaluable insights into molecular structures and interactions. Here, we leverage diamond…
The band structure and size-scaling of electronic properties in self-assembled cyclic oligothiophene nanotubes are investigated using density functional theory (DFT) for the first time. In these unique tubular aggregates, the {\pi}-{\pi}…
Block copolymers are recognised as a valuable platform for creating nanostructured materials with unique properties. Morphologies formed by block copolymer self-assembly can be transferred into a wide range of inorganic materials, enabling…
Combining topology and plasmonics paradigms in nanocolloidal systems may enable new means of pre-engineering desired composite material properties. Here we design and realize orientationally ordered assemblies of noble metal nanoparticles…
This chapter discusses recent experimental work exploring the optical properties and quantum dynamics of organic semiconductor nanostructures based on squaraine dyes. Squaraines are prototypical quadrupolar charge-transfer chromophores of…
Compared to van der Waals moir\'e systems, molecular assembly has emerged as an exciting alternative platform for superlattice engineering via heterointegration. The electronic properties of the self-assembled square lattice monolayer…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…