Related papers: How Substitutional Point Defects in Two-Dimensiona…
The electronic structure of semiconducting 2D materials such as transition metal dichalcogenides (TMDs) is known to be tunable by its environment, from simple external fields applied with electrical contacts up to complex van der Waals…
Defects are inevitably present in materials and always can affect their properties. Here, first-principles calculations are performed to systematically study the stability, structural and electronic properties of ten kinds of point defects…
Within the framework of many-body perturbation theory (MBPT) integrated with density functional theory (DFT), a novel defect-subspace projection GW method, the so-called p-GW, is proposed. By avoiding the periodic defect interference…
Strain-engineered transition-metal dichalcogenide nanobubbles are promising platforms for quantum emission, as revealed by recent experimental observations. In this work, we present an \textit{ab initio} investigation of MoS$_2$, WS$_2$,…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
Transition-metal dichalcogenides (TMDs) $MX_2$ ($M$ = Ti, Nb, Ta; $X$ = S, Se, Te) exhibit a rich set of charge density wave (CDW) orders, which usually coexist and/or compete with superconductivity. The mechanisms of CDWs and…
Nickel ditelluride (NiTe2), a new discovered type-II Dirac semimetal whose Dirac node lies close to its Fermi level, is expected to exhibit exotic phenomena including Lifshitz transition and superconductivity. As we know, defects are…
Optical quantum emitters are a key component of quantum devices for metrology and information processing. In particular, atomic defects in 2D materials can operate as optical quantum emitters that overcome current limitations of…
The quasiparticle states around a nonmagnetic impurity in electron-doped iron-based superconductors with spin-density-wave (SDW) order are investigated as a function of doping and impurity scattering strength. In the undoped sample, where a…
Optical nonlinearity depends on symmetry and symmetries vanish in the presence of defects. Vaccancy defects in centrosymmetric crystals and thin films are a well-known source of even-order optical nonlinearity, e.g. causing second harmonic…
Pair density waves (PDWs) are a inhomogeneous superconducting states whose Cooper pairs possess a finite momentum resulting in a oscillatory gap in space, even in the absence of an external magnetic field. There is growing evidence for the…
Mesoscopic irregularly ordered and even amorphous self-assembled electronic structures were recently reported in two-dimensional metallic dichalcogenides (TMDs), created and manipulated with short light pulses or by charge injection. Apart…
Transition metal dichalcogenides (TMDs) are promising candidates for a wide variety of ultrascaled electronic, quantum computation, and optoelectronic applications. The exponential decay of electronic density of states into the bandgap,…
Properties of layered superconductors can vary drastically when thinned down from bulk to monolayer, owing to the reduced dimensionality and weakened interlayer coupling. In transition metal dichalcogenides (TMDs), the inherent symmetry…
The role of defects in two-dimensional semiconductors and how they affect the intrinsic properties of these materials have been a wide researched topic over the past decades. Optical characterization such as photoluminescence and Raman…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
Monolayer transition metal dichalcogenides (TMDs) are direct gap semiconductors emerging promising applications in diverse optoelectronic devices. To improve performance, recent investigations have been systematically focused on the tuning…
The research field of two dimensional (2D) materials strongly relies on optical microscopy characterization tools to identify atomically thin materials and to determine their number of layers. Moreover, optical microscopy-based techniques…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
Atomic vacancies, such as chalcogen vacancies in 2D TMDs, are important in changing the host material's electronic structure and transport properties. We present a straightforward one-step method for growing monolayer MoS2 utilizing…