相关论文: Edge Chemistry Effects on the Structural, Electron…
The effects of edge chemistry on the relative stability and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated. Among all functional groups considered, fully hydroxylated ZBNNRs are found to be the most…
The effects of partial hydrogenation on the structure and electronic properties of boron nitride nanotubes are investigated via density functional theory calculations. We find that the structure of the nanotube may considerably deform…
There is a large discrepancy between the experimental observations and the theoretical predictions in the morphology of hexagonal boron nitride (h-BN) nanosheets. Theoretically-predicted hexagons terminated by armchair edges are not…
First-principles spin-polarized calculations have been performed on passivated Boron-Nitride Nanoribbons (BNNRs) with pentagon-heptagon line-defects (PHLDs) (also called as Stone-Wales line-defects). Two kinds of PHLDs, namely, even-line…
Spin-polarized density functional theory calculations have been performed on armchair graphene quantum dots and boron-nitride quantum dots (A-G/BN-QDs) and the effect of carbon/boron-nitride substitution on the electronic properties of…
Using density functional theory calculations, we have examined the structural stability, electronic, magnetic and optical properties of rectangular shaped quantum dots (QDs) of graphene (G), Boron Nitride (BN) and their hybrids. Different…
Hexagonal boron nitride (hBN) plays a central role in nanoelectronics and nanophotonics. Moreover, hBN hosts room-temperature quantum emitters and optically addressable spins, making it promising for quantum sensing and quantum photonics.…
A first-principles investigation of the electronic properties of boron nitride nanoribbons (BNNRs) having either armchair or zigzag shaped edges passivated by hydrogen with widths up to 10 nm is presented. Band gaps of armchair BNNRs…
First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are…
Hexagonal boron nitride is rapidly gaining interest as a platform for photonic quantum technologies, due to its two-dimensional nature and its ability to host defects deep within its large band gap that may act as room-temperature…
Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…
Improving the film quality in the synthesis of large-area hexagonal boron nitride films (h-BN) for two-dimensional material devices remains a great challenge. The measurement of electrical breakdown dielectric strength (EBD) is one of the…
The electronic structures of boron nitride nanotubes (BNNTs) doped by different organic molecules under a transverse electric field were investigated via first-principles calculations. The external field reduces the energy gap of BNNT, thus…
The electronic and piezoelectric properties of the boron nitride (BN) nanotubes are investigated with the hybrid density functional (B3LYP) method. We first study bulk h-BN and BN sheet and find that the B3LYP band structure and energy gap…
In recent years, various forms of nanocrystalline diamond (NCD) have emerged as an attractive group of diamond/graphite mixed-phase materials for a range of applications from electron emission sources to electrodes for neural interfacing.…
Systematic ab initio calculations show that the energy gap of boron nitride (BN) nanoribbons (BNNRs) with zigzag or armchair edges can be significantly reduced by a transverse electric field and completely closed at a critical field which…
This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…
Edge structure of graphene has a significant influence on its electronic properties. However, control over the edge structure of graphene domains on insulating substrates is still challenging. Here we demonstrate edge control of graphene…
We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up…
Hexagonal boron nitride is an emerging two-dimensional material with far-reaching applications in fields like nanophotonics or nanomechanics. Its layered architecture plays a key role for new materials such as Van der Waals…