Related papers: Indirect doping effects from impurities in MoS$_2$…
Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the…
Two-dimensional materials offer exceptional tunability of electronic and optical properties via strain and doping engineering. However, the unintentional introduction of polymeric residues during wet chemical 2D film transfer processes such…
Using first-principles density functional theory calculations, we investigated the effect of charge doping in a LaNiO$_3$/SrTiO$_3$ superlattice. The detailed analysis based on two different simulation methods for doping clearly shows that…
The doping of lighter non-metals like boron and nitrogen into graphene represents a promising advancement in the field of nano-electronic devices, particularly in the development of field-effect transistors (FETs). These doped…
The band bending (BB) effect on the surface of the second-generation topological insulators implies a serious challenge to design transport devices. The BB is triggered by the effective electric field generated by charged impurities close…
The design of stacks of layered materials in which adjacent layers interact by van der Waals forces[1] has enabled the combination of various two-dimensional crystals with different electrical, optical and mechanical properties, and the…
We discuss density functional theory calculations of hybrid inorganic/organic systems (HIOS) that explicitly include the global effects of doping (i.e. position of the Fermi level) and the formation of a space-charge layer. For the example…
We theoretically investigate inhomogeneity effects on the charges, electric field gradients and site-projected densities of states in HgBa$_2$CuO$_{4+\delta}$. We find pronounced differences in the doping-induced number of holes at…
The ultrathin nature of two-dimensional monolayer semiconductors yields optoelectronic properties which are highly responsive to changes in free-carrier density, making it imperative to masterfully control their doping levels. We report a…
Transition metal dichalcogenides, a family of two-dimensional compounds, are of interest for a range of technological applications. MoS2, the most researched member of this family, is hexagonal, from which monolayers may be isolated. Under…
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…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
The hexagonal boron nitride (hBN) encapsulation has been widely used in the electronics applications of 2D materials to improve device performance by protecting 2D materials against contamination and degradation. It is often assumed that…
The search for a two-dimensional material that simultaneously fulfills some properties for its use in spintronics and optoelectronics, i.e., a suitable bandgap with high in-plane carrier mobility and good environmental stability, is the…
Cubic boron nitride (cBN) is an ultra-wide bandgap, super-hard material with potential for extreme-temperature and -pressure applications. A proof-of-principle p-n junction using cBN was demonstrated almost three decades ago. However, to…
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…
First principles calculations through density functional theory (DFT)+$U$ method were performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO and of cubic, hexagonal, and monoclinic WO$_3$. The…
First-principles band structure investigations of the electronic, optical and magnetic properties of Mo-doped In$_2$O$_3$ reveal the vital role of magnetic interactions in determining both the electrical conductivity and the Burstein-Moss…
Doping plays a key role in functionalizing semiconductor devices, yet traditional chemical approaches relying on foreign-atom incorporation suffer from doping-asymmetry, pronounced lattice disorder and constrained spatial resolution. Here,…
We thoroughly investigate the effect of nonmagnetic Sn doping on the electronic and magnetic properties of antiferromagnetic topological insulator MnBi$_2$Te$_4$. We observe that Sn doping reduces the out-of-plane antiferromagnetic (AFM)…