相关论文: Doped 2D diamond: properties and applications
Porous graphene structures, also termed graphene nanomeshes (GNMs), are garnering increasing interest due to their potential application to important technologies such as chemical sensing, ion-filtration, and nanoelectronics. Semiconducting…
Diamondynes, a new class of diamond-like carbon allotropes composed of carbon with sp$^2$/sp$^3$-hybridized carbon networks, exhibit unique structural motifs that have not been previously reported in carbon materials. These architectures…
A significant advance toward achieving practical applications of graphene as a two-dimensional material in nanoelectronics would be provided by successful synthesis of both n-type and p-type doped graphene. However reliable doping and a…
The fabrication method of diamond nanostructures can be divided into two categories: top-down etching and bottom-growth. The early work on 3D micro-structured diamond dates back to mid-1990s, using chemical vapor infiltration (CVI)…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…
We demonstrate the first successful functionalization of epitaxial three-dimensional graphene with metal nanoparticles. The functionalization is obtained by immersing the 3D graphene in a nanoparticle colloidal solution. This method is…
First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show…
Graphene nanomeshes (GNMs), formed by creating a superlattice of pores in graphene, possess rich physical and chemical properties. Many of these properties are determined by the pore geometry. In this work, we use first principles…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
We present the electrical transport characteristics of a batch of nano-crystalline diamond films of varying nitrogen concentrations and explain the conduction mechanism by the disordered quasi-superlattice model applied to semiconductor…
The vertical integration of multiple two-dimensional (2D) materials in heterostructures, held together by van der Waals forces, has opened unprecedented possibilities for modifying the (opto-)electronic properties of nanodevices. Graphene,…
Opening up a band gap of the graphene and finding a suitable substrate are two challenges for constituting the nano-electronic equipment. A new two-dimensional layered crystal g-C2N (Nat. Commun. 2015, 6, 1--7) with novel electronic and…
The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…
The electronic properties of chemically functionalized nanodiamonds are studied using density functional theory calculations. HOMO-LUMO gap and relative stabilities are calculated for different surface functionalization schemes and diamond…
Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…
We have developed an effective model to investigate the energetic stability of hydrogenated group-IV nanostructures, followed by validations from first-principles calculations. It is found that the Hamiltonian of X$_{m}$H$_{n}$ (X=C, Si, Ge…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…