Related papers: Ab-initio study on the possible doping strategies …
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…
The polymer (PBDTTT-c) p-doped with the molecular dopant (Mo(tfd-COCF3)3) exhibits a decline in transport properties at high doping concentrations, which limits the performance attainable through organic semiconductor doping. Scanning…
The experimental Mn K-edge x-ray absorption spectra of La$_{1-x}$Sr$_x$MnO$_{3}$, $x$ = 0 - 0.7 are compared with the band structure calculations using spin polarized density functional theory. It is explicitly shown that there is a…
Two-dimensional (2D) transition metal di-chalcogenide layers with high electrical conductivity and spin-orbit coupling (SOC) can find huge potential in spintronic devices. With limited success of 2D spin Hall material development, we…
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…
Magnetocrystalline anisotropy (MCA) in doped Ce$_{2}$Co$_{17}$ and other competing structures was investigated using density functional theory. We confirmed that the MCA contribution from dumbbell Co sites is very negative. Replacing Co…
We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
Doping in transition metal dichalcogenide (TMD) monolayers provides a powerful method to precisely tailor their electronic, optical, and catalytic properties for advanced technological applications, including optoelectronics, catalysis, and…
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…
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…
Research on conjugated polymers for thermoelectric applications has made tremendous progress in recent years, which is accompanied by surging interest in molecular doping as a means to achieve the high electrical conductivities that are…
In optically excited two-dimensional phototransistors, charge transport is often affected by photodoping effects. Recently, it was shown that such effects are especially strong and persistent for graphene/h-BN heterostructures, and that…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
Inducing electrostatic doping in 2D materials by laser exposure (photodoping effect) is an exciting route to tune optoelectronic phenomena. However, there is a lack of investigation concerning in what respect the action of photodoping in…
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…
Based on the first-principles plane wave calculations, we studied the functionalization of the two-dimensional single layer MoS$_2$ structure via adatom adsorption and vacancy defect creation. Minimum energy adsorption sites are determined…
We report on a systematic study of optical properties of (Ga,Mn)As epilayers spanning the wide range of accessible substitutional Mn_Ga dopings. The growth and post-growth annealing procedures were optimized for each nominal Mn doping in…
Monolayer Mo$_2$C is a new member of two-dimensional materials. Here the electronic structure and lattice dynamics of monolayer Mo$_2$C are calculated. According to the electron-phonon interaction, it is predicted that monolayer Mo$_2$C…
Density functional calculations are carried out to understand and tailor the electrochemical profile diffusivity, band gap and open circuit voltage of transition metal doped olivine phosphate $LiFe_{1-x}M_{x}PO_{4}$ (M = V, Cr, Mn, Co and…