Related papers: Stability and electronic properties of small BN na…
The electronic structures of boron nitride nanotubes (BNNTs) doped by organic molecules are investigated with density functional theory. Electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band…
Using large-scale DFT calculations, we have investigated the structural and electronic properties of both armchair and zigzag graphdiyne nanotubes as a function of size. To provide insight in these properties, we present new detailed…
We apply first-principles calculations to study the electronic structure of boron nitride nanocones with disclinations of different angles $\theta=n\pi/3$. Nanocones with odd values of $n$ present antiphase boundaries that cause a reduction…
The polarized fluorescence emission of organic fluorophores has been extensively studied in photonics and is increasingly exploited in single molecule scale bio-imaging. Expanding the polarization properties of compact molecular assemblies…
N-doped single/multi-walled carbon nanotubes (CNTs) were studied for long time from synthesis to properties. However, the stability of N in the CNT lattice still needs further developments. In this work, to obtain more stable N-doped CNTs,…
The structural and electronic properties of fluorine (F)-doped BN nanotubes (BNNTs) are studied using density functional methods. Our results indicate that F atoms prefer to substitute N atoms, resulting in substantial changes of BN layers.…
Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V…
We study the thermodynamic stability at low temperatures of a series of alkali metal/zinc double-cation borohydrides, including LiZn(BH$_4$)$_3$, LiZn$_2$(BH$_4$)$_5$, NaZn(BH$_4$)$_3$, NaZn$_2$(BH$_4$)$_5$, KZn(BH$_4$)$_3$, and…
We perform ab initio calculations that indicate that the relative stability of antiphase boundaries (APB) with armchair and zigzag chiralities in monolayer boron nitride (BN) is determined by the chemical potentials of the boron and…
The stability of atomic intercalated boron nitride K4 crystal structures, XBN (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by the geometric optimization and frozen phonon…
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.…
The effects of edge hydrogenation and hydroxylation on the relative stability and electronic properties of hexagonal boron nitride quantum dots (h-BNQDs) are investigated. Zigzag edge hydroxylation is found to result in considerable…
The biphenylene network (BPN) is a notable achievement in recent fabrication endeavors for conceiving new 2D materials. The stability of its boron nitride counterpart, BN-BPN, has been confirmed through numerical investigations. In this…
We investigate the piezoresistive effect of carbon nanotubes (CNTs) within density functional theory (DFT) aiming at application-relevant CNTs. CNTs are excellent candidates for the usage in nano-electromechanical sensors (NEMS) due to…
Two-dimensional (2D) materials, such as graphene and transition metal dichalcogenides have attracted great attention because of the rich physics and potential applications in next-generation nano-sized electronic devices. Recently,…
The remarkable transport properties of carbon nanotubes (NTs) are determined by their unique electronic structure (1). The electronic states of a NT form one-dimensional electron and hole subbands which, in general, are separated by an…
Although Boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental properties, is still under debate. The ab initio determination of…
On the basis of the spin-polarized density functional theory calculations, we demonstrate that partially-open carbon nanotubes (CNTs) observed in recent experiments have rich electronic and magnetic properties which depend on the degree of…
Atomically thin boron nitride (BN) is an important two-dimensional (2D) nanomaterial, with many properties distinct from graphene. In this feature article, these unique properties and associated applications often not possible from graphene…
Tailoring the electronic and optical properties of nitride-based alloys for optoelectronic applications in the ultraviolet and red spectral range has attracted significant attention in recent years. Adding boron nitride (BN) to indium…