Related papers: Electronic structure and optic absorption of phosp…
In this work, the electrical properties of monolayer InSb in the presence of biaxial strain using density functional theory are investigated. Here, we first explore the band structure of InSb with and without spin-orbit coupling (SOC)…
Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory (sGW) show that even slight…
We study how the electronic structure of the bilayer graphene (BLG) is changed by electric field and strain from {\it ab initio} density-functional calculations using the LMTO and the LAPW methods. Both hexagonal and Bernal stacked…
Density functional theory calculations are performed on phosphorene quantum dots having different shapes and edge terminations to investigate their structure stability, electronic properties, and gas sensing ability. All the selected…
The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the…
We present a theoretical analysis of the role that strain plays on the electronic structure of chromium nitride crystals. We use LSDA+U calculations to study the elastic constants, deforma- tion potentials and strain dependence of electron…
We explore the oxidation of a single layer of black phosphorous using ab initio density functional theory calculation. We search for the equilibrium structures of phosphorene oxides, PO$_x$ with various oxygen concentrations $x$…
Distributed strain sensing using a straight optical-fibre cable suffers from a decreased strain senstivity away from the fibre's axis. In this study, the directional senstivity is enhanced via sinusoidally shaping the fibre that is embedded…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
The deformation of hexagonal lattices has attracted considerable attention due to its promising applications in straintronics. This study employs the tight-binding model to investigate the anisotropic spectrum, where electronic transport…
Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function and band alignment and carrier effective mass. It is found that few-layer…
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…
The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first principles calcula- tions within the framework of density…
We have assessed mechanical bending as a powerful controlling tool for the electronic structure and optical properties of phosphorene nanoribbons. We use state-of-the-art density functional approximations in our work. The overall…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
The strength of light-matter interaction is of central importance in photonics and optoelectronics. For many widely studied two-dimensional semiconductors, such as MoS2, the optical absorption due to exciton resonances increases with…
By means of atomistic tight-binding calculations, we investigate the effects of uniaxial strain on the electronic bandstructure of twisted graphene bilayer. We find that the bandstructure is dramatically deformed and the degeneracy of the…
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the…
Two-dimensional materials tend to become crumpled according to the Mermin-Wagner theorem, and the resulting ripple deformation may significantly influence electronic properties as observed in graphene and MoS2. Here we unveil by…
Phosphorene is a single elemental two-dimensional semiconductor that has quickly emerged as a high mobility material for transistors and optoelectronic devices. In addition, being a 2D material, it can sustain high levels of strain,…