Related papers: Unveiling the dopant segregation effect at hematit…
The implementation of graphene in semiconducting technology requires the precise knowledge about the graphene-semiconductor interface. In our work the structure and electronic properties of the graphene/$n$-Ge(110) interface are…
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…
Detailed understanding of the role of single dopant atoms in host materials has been crucial for the continuing miniaturization in the semiconductor industry as local charging and trapping of electrons can completely change the behaviour of…
It has been demonstrated in previous experimental and computational work that doping CeO2 with transition metals is an effective way of tuning its properties. However, each previous study on CeO2 doping has been limited to a single or a few…
Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily.…
We investigate the electronic, the thermal, and the optical properties of BN-codoped MgO monolayers taking into account the interaction effects between the B and the N dopant atoms. The relatively wide indirect band gap of a pure MgO…
It is important to understand the electronic interaction between single-walled carbon nanotubes (SWNTs) and graphene in order to use them efficiently in multifunctional hybrid devices. Here we deposited SWNT bundles on graphene-covered…
We investigate the effect of spatial doping of the Mott insulator LaVO$_3$ by inserting a few layers of the correlated metal SrVO$_3$ in multilayer geometries. Using density functional theory in combination with dynamical mean-field theory,…
New advances in single-atom manipulation are leading to the creation of atomic structures on H passivated Si surfaces with functionalities important for the development of atomic and molecular based technologies. We perform total-energy and…
Material strain has recently received growing attention as a complementary resource to control the energy levels of quantum emitters embedded inside a solid-state environment. Some rare-earth ion dopants provide an optical transition which…
First-principles calculations reported here illuminate the effects of the interfacial properties of $\alpha$-Al$_{2}$O$_{3}$ and graphene, with emphasis on the structural and electronic properties. Various contact interfaces and different…
Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…
Superlattices (SLs) can induce phonon coherence through the periodic layering of two or more materials, enabling tailored thermal transport properties. While most theoretical studies assume atomically sharp, perfect interfaces, real SLs…
Two-dimensional dilute magnetic semiconductors has been recently reported in semiconducting transition metal dichalcogenides by the introduction of spin-polarized transition metal atoms as dopants. This is the case of vanadium-doped WS$_2$…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
Motivated by recent transport experiments and proposed atomic-scale semiconductor devices, we present measurements that extend the reach of scanned-probe methods to discern the properties of individual dopants tens of nanometers below the…
Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely,…
We substitute individual Pt atoms into monolayer MoS$_2$ and study the resulting atomic structures with single-sideband (SSB) ptychography supported by ab initio simulations. We demonstrate that while high-angle annular dark-field (HAADF)…
The precise positioning of dopant atoms within bulk crystal lattices could enable novel applications in areas including solid-state sensing and quantum computation. Established scanning probe techniques are capable tools for the…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…