相关论文: Pentaoctite phase: A new group V allotrope
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
Using mechanical exfoliation combined with a controlled double step transfer procedure we demonstrate that single layers of antimony can be readily produced. These flakes are not significantly contaminated upon exposure to ambient…
Phosphorene, a puckered two-dimensional allotrope of phosphorus, has sparked considerable interest in recent years due to its potential especially for optoelectronic applications with its layer-number-dependant direct band gap and strongly…
We studied the electronic structure and optic absorption of phosphorene (monolayer of black phosphorus) under strain. Strain was found to be a powerful tool for the band structure engineering. The in-plane strain in armchair or zigzag…
We experimentally investigated the properties of graphite layers produced by an easy and non-conventional method of repeatedly rubbing conventional random stacked graphite bulk against insulating and semiconductor substrates. The patterned…
We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
Here, we present first principle study of structural, electronic, and optical properties of pristine and janus tellurene allotropes using density functional theory (DFT). The $\alpha$, $\beta$, $\delta$, and $\eta$ allotrope of pristine…
We report the synthesis of alpha-Fe1.4Ga0.6O3 compound and present its structural phase stability and interesting magnetic, dielectric and photo-absorption properties. In our work Ga doped alpha-Fe2O3 samples are well stabilized in alpha…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Analyzing phase transitions using the inherent geometrical attributes of a system has garnered enormous interest over the past few decades. The usual candidate often used for investigation is graphene -- the most celebrated material among…
High-valence actinide oxides are critical to understanding the behavior of 5f-electrons, yet their structural and electronic properties remain poorly understood due to challenges in synthesis and handling. We report the first Raman…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
This study presents a first principles investigation of the structural, thermodynamic, electronic, optical and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Both structures are…
A$_{2}$BX$_{6}$ vacancy-ordered double perovskites (VODPs) have captured substantial research interest in the scientific community as they offer environmentally friendly and stable alternatives to lead halide perovskites. In this study, we…
The small difference between the rhombohedral phosphorus lattice ($A$-7 phase) and the simple cubic phase as well as between phosphorene and the cubic structure is used in order to construct their quasiparticle band dispersion. We exploit…
Strain engineering has been recently recognized as an effective way to tailor the electrical properties of graphene. In the optical domain, effects such as strain-induced anisotropic absorption add an appealing functionality to graphene,…
In the quest for stable 2D arsenic phases, four different structures have been recently claimed to be stable. We show that, due to phonon contributions, the relative stability of those structures differs from previous reports and depends…
The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found that the sequence of high pressure phases at zero temperature…
A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group…