相关论文: Defect in Phosphorene

The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by using First-Principle methods based on Density Function Theory (DFT). The formation energy, total energy, band structure, geometry structure and density of states are…

Point defects may introduce defect levels into the fundamental band gap of the host semiconductors that alter the electrical properties of the material. As a consequence, the in-gap defect levels and states automatically lower the threshold…

Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…

We provide a thorough study of a carbon divacancy, a fundamental but almost unexplored point defect in graphene. Low temperature scanning tunneling microscopy (STM) imaging of irradiated graphene on different substrates enabled us to…

Metal halide perovskite semiconductors have outstanding optoelectronic properties. Although these perovskites are defect-tolerant electronically, defects hamper their long-term stability and cause degradation. Density functional theory…

Identifying the point defects in 2D materials is important for many applications. Recent studies have proposed that W vacancies are the predominant point defect in 2D WSe2, in contrast to theoretical studies, which predict that chalcogen…

Single spin defects in 2D transition-metal dichalcogenides are natural spin-photon interfaces for quantum applications. Here we report high-field magneto-photoluminescence spectroscopy from three emission lines (Q1, Q2 and Q*) of He-ion…

Assessing atomic defect states and their ramifications on the electronic properties of two dimensional van der Waals semiconducting transition metal dichalcogenides (SC TMDs) is the primary task to expedite multi disciplinary efforts in the…

We investigate the role of topological defects in exciton behavior in (6,5) semiconducting single-walled carbon nanotubes using density functional theory. Our study identifies the helical Stone-Wales defect as a prominent trap for triplet…

We investigated phase defects in a quasi-one-dimensional commensurate charge density wave (CDW) system, an In atomic wire array on Si(111), using low temperature scanning tunneling microscopy. The unique four-fold degeneracy of the CDW…

We investigate two dimensional monolayer structures of arsenic phosphorus ( AsP) by means of first principles plane wave method within density functional theory using the generalized gradient approximation. Two structures of arsenic…

Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the…

The structure of finite-area topological defects in graphene is described in terms of both the direct honeycomb lattice and its dual triangular lattice. Such defects are equivalent to cutting out a patch of graphene and replacing it with a…

We perform a comprehensive first-principles study of the electronic properties of phosphorene nanoribbons, phosphorene nanotubes, multilayer phosphorene, and heterobilayers of phosphorene and two-dimensional (2D) transition metal…

Defects play a key role in the electronic structure of graphene layers flat or curved. Topological defects in which an hexagon is replaced by an n-sided polygon generate long range interactions that make them different from vacancies or…

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…

Penta-graphene is a quasi-two-dimensional carbon allotrope consisting of a pentagonal lattice in which both sp2 and sp3-like carbons are present. Unlike graphene, penta-graphene exhibits a non-zero bandgap, which opens the possibility of…

We present a detailed first principles density functional theory study of intrinsic and extrinsic point defects in monolayer (ML) WSe2. Among the intrinsic point defects, Se vacancies (Sevac) have the lowest formation energy (disregarding…

Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical 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…