Related papers: Intrinsic Defects and Dopability of Zinc Phosphide
SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the…
Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…
Using hybrid density functional theory, we investigated formation energies and transition energies of possible donor-like defects in GaInO3, with the aim of exploring the sources of the experimentally observed n-type conductivity in this…
In recent years element doping has been extensively employed to modulate the physicochemical properties of semiconductors. In this work, new Pure ZnO and ZnO-xCdS composite nanofibers synthesized through the electrospinning technique, where…
BaZrS3 is a chalcogenide perovskite that has shown promise as a photovoltaic absorber, but its performance is limited because of defects and impurities that have a direct influence on carrier concentrations. Functional dopants that show…
Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…
Starting from the rigorous quantum-field-theory formalism we derive a formula for the screened conductivity designed to study the coupling of light with elementary electron excitations and the ensuing electromagnatic modes in…
The geometrical and electronic structure of potassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene…
Recent experiments on Zn-substituted 122-type iron-based superconductors (FeSCs) at electron- and hole- doped region provide us with a testing ground for understanding the effect of Zn impurities in these systems. Our first-principle…
Optimizing the interfaces in perovskite solar cells (PSCs) is essential for enhancing their performance, improving their stability, and making them commercially viable for large-scale deployment in solar energy harvesting applications.…
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…
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…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
Impurity doping like Zn atoms in cuprates were systematically studied to provide important information on the pseudogap phase because this process substantially reduces $T_c$ without effect $T^*$. Despite many important results and…
Phosphorus (P) in germanium (Ge) delta-doped layers are fabricated in ultra-high vacuum by adsorption of phosphine molecules onto an atomically flat clean Ge(001) surface followed by thermal incorporation of P into the lattice and epitaxial…
Copper indium disulfide (CuInS$_2$) grown under Cu-rich conditions exhibits high optical quality but suffers predominantly from charge carrier interface recombination resulting in poor solar cell performance. An unfavorable cliff like…
The long-term stability of halide perovskite solar cells (PSCs) remains the critical problem of this photovoltaic technology. Different structural defects formed in the thin-film perovskite films were considered as a main trigger for the…
We report on a theoretical study of electronic and magnetic properties of hydrogen-saturated InSe nanoribbons (H-ZISNs). Based on hybrid-functional first-principles calculations, we find that H-ZISNs exhibit tunable half-metallicity and…
The structural, optical and magnetic properties of the Zn1-xMnxO (0 < x < 0.05) thin films synthesized by sol-gel technique have been analyzed in the light of modification of the electronic structure and disorder developed in the samples…
Ab-initio spin-polarized Density Functional Theory plus U is used to study the electronic and magnetic properties of tetragonal doped barium titanate (Ba$_{1-x}$Eu$_x$O$_3$) system for different europium (Eu$^{3+}$) concentrations. For this…