Related papers: Vacancies and dopants in two-dimensional tin monox…
Few- and single-layer MoS2 host substantial densities of defects. They are thought to influence the doping level, the crystal structure, and the binding of electron-hole pairs. We disentangle the concomitant spectroscopic expression of all…
Electronic structures of the tetradymites, Bi$_2$Te$_3$, Bi$_2$Te$_2$Se and Bi$_2$Se$_3$, containing various dopants and vacancies, are studied using the first principles calculations methods. We focus on the possibility of formation of the…
Oxygen vacancy (VO) is a common native point defects that plays crucial roles in determining the physical and chemical properties of metal oxides such as ZnO. However, fundamental understanding of VO is still very sparse. Specifically,…
Rare earth doping is an effective way to convert chemically stable oxides into multifunctional materials with coupled electronic, optical, and magnetic properties. We present first principles calculations of pristine and Tm3+ doped Ca2SnO4…
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
Undoped and Mn doped ZnO samples with different percentage of Mn content (1 mol%, 2 mol% and 3mol%) were synthesized by a simple solvo-thermal method. We have studied the structural, chemical and optical properties of the samples by using…
Ion implantation is an interesting method to dope semiconducting materials such as zinc oxide provided that the implantation-induced defects can be subsequently removed. Nitrogen implantation followed by anneals under O2 were carried out on…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
We used density-functional-theory simulations to examine the structural and electronic properties of the $\Sigma 180{\deg}(100)[001] $ grain boundary in monoclinic ZrO$_2$, which is a very low-energy (0.06Jm$^{-2}$) twin boundary present in…
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…
Since oxide materials like Sr$_2$FeMoO$_6$ are usually applied as thin films, we studied the effect of biaxial strain, resulting from the substrate, on the electronic and magnetic properties and, in particular, on the formation energy of…
Cross sectional scanning tunneling microscopy (XSTM) and density functional theory have been used to characterize the structure of GaSb digitally doped with Mn. The Mn dopants are found in both isolated substitutional form as well as in…
The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the practical application of these materials in nanoscale…
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped $\alpha$-MnO$_2$ using density-functional theory with extended Hubbard functionals. The onsite $U$ and intersite…
Nitrogen vacancy doped SmN$_{1-\delta}$ is a semiconductor which lies in the intermediary between insulating-ferromagnetic SmN and metallic-anti-ferromagnetic Sm. The dopant electrons resulting from nitrogen vacancies have recently been…
Dilute magnetic semiconductors, achieved through substitutional doping of spin-polarized transition metals into semiconducting systems, enable experimental modulation of spin dynamics in ways that hold great promise for novel…
In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the…
We have studied the influence of intrinsic and extrinsic defects in the magnetic and electrical transport properties of Co-doped ZnO thin films. X ray absorption measurements show that Co substitute Zn in the ZnO structure and it is in the…
Experimental studies of Zn1-xCoxO as thin films or nanocrystals have found ferromagnetism and Curie temperatures above room temperature and that p- or n-type doping of Zn1-xCoxO can change its magnetic state. Bulk Zn1-xCoxO with a low…
In this work, tin oxide (SnO2)/multi-walled carbon nanotube (MWCNT) composite based ethanol sensor that exhibits fast response/recovery behaviour, large sensitivity, and good selectivity was demonstrated. First, Pd doped SnO2 (SnO2-Pd)…