相关论文: Phase coexistence and metal-insulator transition i…

Competing interactions in low-dimensional materials can produce nearly degenerate electronic and structural phases. We investigate the staircase of structural phase transitions in layered IrTe$_2$ for which a number of potential transition…

Dynamic control of conductivity and optical properties via atomic structure changes is of tremendous technological importance in information storage. Energy consumption considerations provide a driving force toward employing thin materials…

We study theoretically the structural and electronic response of layered bulk black phosphorus to in-layer strain. Ab initio density functional theory (DFT) calculations reveal that the strain energy and interlayer spacing display a strong…

While much is known about isoelectronic materials related to carbon nanostructures, such as boron nitride layers and nanotubes, rather less is known about equivalent silicon based materials. Following the recent discovery of phosphorene, we…

The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…

We realize p-p'-p junctions in few-layer black phosphorus (BP) devices, and use magneto-transport measurements to study the equilibration and transmission of edge states at the interfaces of regions with different charge densities. We…

We have explored the unknown structure of the phosphorus in the phase IV (P-IV phase) based on the first-principles calculations using the metadynamics simulation method. Starting from the simple cubic structure, we found a new modulated…

A small fraction of phosphorus (up to 10 %) was incorporated in ferromagnetic (Ga,Mn)As epilayers grown on a GaAs substrate. P incorporation allows reducing the epitaxial strain or even change its sign, resulting in strong modifications of…

A theory of the magnetic field driven (semi-)metal-insulator phase transition is developed for planar systems with a low density of carriers and a linear (i.e., relativistic like) dispersion relation for low energy quasiparticles. The…

By stacking PbTe layers there is a non-monotonic topological phase transition as a function of the number of monolayers. Based on first principles calculations we find that the proper stacked crystal symmetry determines the topological…

From thermodynamic analysis we demonstrate that during metal-insulator transitions in pure matters, a nonequilibrium homogeneous state may be unstable against charge density modulations with certain wavelengths, and thus evolves to the…

Black phosphorus (P) has emerged as a layered semiconductor with a unique crystal structure featuring corrugated atomic layers and strong in-plane anisotropy in its physical properties. Here, we demonstrate that the crystal orientation and…

Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization…

Its piezo- and potentially ferroelectric properties make the metastable kappa polymorph of Ga$_2$O$_3$ an interesting material for multiple applications, while In-incorporation into any polymorphs of Ga$_2$O$_3$ allows to lower their…

The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for…

We use first-principles density functional theory to investigate how lithium sulfide and polysulfide clusters (Li2S, Li2S2, Li2S4, Li2S6, Li2S8, and S8) bind to Goldene, a new two-dimensional gold allotrope. All Li-S species exhibit robust…

The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire…

Recently, phosphorene electronic and optoelectronic prototype devices have been fabricated with various metal electrodes. We systematically explore for the first time the contact properties of monolayer (ML) phosphorene with a series of…

Black phosphorous (BP) is one of the most interesting layered materials, bearing promising potential for emerging electronic and optoelectronic device technologies. The crystalline structure of BP displays in-plane anisotropy in addition to…

We apply the generalized Boltzmann theory to describe thermoelectric transport properties of monolayer phosphorene in the presence of short- and long-range charged impurity interactions. First, we propose a low-energy Hamiltonian to explore…