Related papers: Ab initio study of bilateral doping within the MoS…
We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS$_2$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent…
Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…
Modulating electronic structure of monolayer transition metal dichalcogenides (TMDCs) is important for many applications and doping is an effective way towards this goal, yet is challenging to control. Here we report the in-situ…
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…
Controllable doping of two-dimensional materials is highly desired for ideal device performance in both hetero- and p-n homo-junctions. Herein, we propose an effective strategy for doping of MoS2 with nitrogen through a remote N2 plasma…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
Two-dimensional (2D) MoS$_2$ has been intensively investigated for its use in the fields of microelectronics, nanoelectronics, and optoelectronics. However, intrinsic 2D MoS$_2$ is usually used as the n-type semiconductor due to the…
We present an atomistic model for predicting the distribution of doping electric charges in layered molybdenum disulfide (MoS$_{2}$). This model mimics the charge around each ion as a net Gaussian-spatially-distributed charge plus an…
Monolayer transition metal dichalcogenides are novel, gapped two-dimensional materials. Toward device applications, we consider MoS$_2$ layers on dielectrics, in particular in this work, the effect of vacancies on the electronic structure.…
In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the…
Transition metal dichalcogenides offer unprecedented versatility to engineer 2D materials with tailored properties to explore novel structural and electronic phase transitions. In this work, we present the atomic-scale evolution of the…
Understanding the magnetic properties of the various Mn doping configurations that can be encountered in $2H$-MoS$_2$ monolayer could be beneficial for its use in spintronics. Using density functional theory plus Hubbard U (DFT$+$U)…
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…
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…
The discovery of graphene has put the spotlight on other layered materials including transition metal dichalcogenites (TMD) as building blocks for novel heterostructures assembled from stacked atomic layers. Molybdenum disulfide, MoS2, a…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such as Ni surprisingly improve lubrication in MoS$_2$, despite…
Doping MoS$_2$ with Re is known to alter the electronic, structural, and tribological properties. Re-doped MoS$_2$ has been previously mainly studied in monolayer or few-layer form, but can also be relevant for applications in many-layer or…
We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS$_{2}$ bilayers. We find that interstitial Mo impurities are able to reverse the well-known stability order of the pristine…
MoTe2 is a rare transition-metal ditelluride having two kinds of layered polytypes, hexagonal structure with trigonal prismatic Mo coordination and monoclinic structure with octahedral Mo coordination. The monoclinic distortion in the…