相关论文: Atomic defect states in monolayers of MoS$_2$ and …
We theoretically explore the effect of metal and disulphur vacancies on electronic and optical properties of MoS$_2$ and WS$_2$ monolayers based on a Slater-Koster tight-binding model and including the spin-orbit coupling. We show that the…
Structural defects in 2D materials offer an effective way to engineer new material functionalities beyond conventional doping in semiconductors. Specifically, deep in-gap defect states of chalcogen vacancies have been associated with…
Defects usually play an important role in tuning and modifying various properties of semiconducting or insulating materials. Therefore we study the impact of point and line defects on the electronic structure and optical properties of MoS2…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
While n-type semiconductor behavior appears to be more common in as-prepared two-dimensional (2D) transition metal dichalcogenides (TMDCs), substitutional doping with acceptor atoms is typically required to tune the conductivity to p-type…
Spins confined to point defects in atomically-thin semiconductors constitute well-defined atomic-scale quantum systems that are being explored as single photon emitters and spin qubits. Here, we investigate the in-gap electronic structure…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
In this study, we use DFT calculations to investigate the electronic and structural properties of MoX$_2$ (X = S, Se, Te) monolayers doped with substitutional Sb atoms, with a central focus on the Sb(Mo) substitution. In MoS$_2$, we observe…
Engineering the electronic bandgap is of utmost importance in diverse domains ranging from information processing and communication technology to sensing and renewable energy applications. Transition metal dichalcogenides (TMDCs) provide an…
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…
Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…
Intrinsic defects govern carrier trapping and recombination in two-dimensional semiconductors, yet the microscopic origin of defect-dependent capture dynamics remains unclear. Here, we compute carrier capture coefficients of vacancy…
Imperfections in the crystal structure, such as point defects, can strongly modify the optical and transport properties of materials. Here, we study the effect of point defects on the optical and DC conductivities of single layers of…
Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and…
We explore the combined impact of sulfur vacancies and electronic interactions on the optical properties of monolayer MoS$_2$. First, we present a generalized Anderson-Hubbard Hamiltonian that accounts for both randomly distributed sulfur…
Using {\em ab initio} density functional theory calculations, we characterize changes in the electronic structure of MoS$_{2}$ monolayers introduced by missing or additional adsorbed sulfur atoms. We furthermore identify the chemical and…
By using first-principles calculations, we investigated the monolayer $ReS_2$ with vacancies under strain engineering, specifically focusing on its energy of formation, band gap, electron density of states, effective mass and optical…
Deposition of MoS2 on (111)-Au alters the electronic properties of MoS2. In this study, we investigate the free-standing MoS2 monolayer and the MoS2~\(111)-Au heterostructure, with and without strain, as well as defects of interest in…
Various types of defects in MoS2 monolayers and their influence on the electronic structure and transport properties have been studied using the Density-Functional based Tight-Binding method in conjunction with the Green's Function…
Chalcogen vacancies in transition metal dichalcogenides are widely acknowledged as both donor dopants and as a source of disorder. The electronic structure of sulphur vacancies in MoS2 however is still controversial, with discrepancies in…