Stoichiometry driven impurity configurations in compound semiconductors.

Control of defect structure in compound semiconductors with stoichiometry: Oxygen in CdTe

un 2 00 6 Electronic structure of Diluted Magnetic Semiconductors Ga 1 − x Mn x N and Ga 1 − x Cr x N

We have undertaken a study of diluted magnetic semiconductors Ga1−xMnxN and Ga1−xCrxN with x = 0.0625, 0.125, using the all electron linearized augmented plane wave method (LAPW) for different configurations of Mn as well as Cr. We study four possible configurations of the impurity in the wurtzite GaN structure to predict energetically most favorable structure within the 32 atom supercell and c...

Stoichiometry and doping in large gap compound semiconductors

2014 Current theoretical models on self-compensation in large gap semiconductors assume that intrinsic stoichiometric defects dominate and explain electrical properties quite satisfactorily without any contribution from impurities. Some recent results show on the contrary that impurities are in fact dominant at least at room temperature. The paper, starting from one particular material (ZnTe), ...

A charge-orbital balance picture of doping in colloidal quantum dot solids.

We present a framework--validated using both modeling and experiment--to predict doping in CQD films. In the ionic semiconductors widely deployed in CQD films, the framework reduces to a simple accounting of the contributions of the oxidation state of each constituent, including both inorganic species and organic ligands. We use density functional theory simulations to confirm that the type of ...

Ferromagnetism in Transitional Metal-Doped MoS2 Monolayer.

Manipulating electronic and magnetic properties of two-dimensional (2D) transitional-metal dichalcogenides (TMDs) MX2 by doping has raised a lot of attention recently. By performing the first-principles calculations, we have investigated the structural, electronic, and magnetic properties of transitional metal (TM)-doped MoS2 at low and high impurity concentrations. Our calculation result indic...