Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userThe Carbon State in Dilute Germanium Carbides
157
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
Conduction and valence band states for the highly mismatched alloy (HMA) Ge:C are projected onto Ge crystal states, Ge vacancy states, and Ge/C atomic orbitals, revealing that substitutional carbon not only creates a direct bandgap, but the new conduction band is optically active. Overlap integrals of the new Ge:C conduction band with bands of pure Ge shows the new band has almost no Ge band character. C sites structurally mimic uncharged vacancies in the Ge lattice, similar to Hjalmarsons model for other HMAs. C perturbs the entire Ge band structure even at the deepest crystal core energy levels. Projection onto atomic sites shows relatively weak localization compared with other HMAs, but does show a strong anisotropy in probability distribution. L-valley conduction band states in Ge are ruled out as major contributors to the carbon state in Ge:C, both by weak inner products between these states and by a negligible effect on optical transition strength when adding C.
rate research
Read More
We present the results of ab initio modeling of structure of dilute Ti-Fe, a typical representative of quenched Ti-based transition-metal alloys. We have demonstrated that beyond the solubility limit this alloy cannot be described in common terms of substitutional and interstitial alloys. Instead, very stable local clusters are formed in both low-temperature hcp and high-temperature bcc phases of alloys, with almost identical local structures. This gives an example of geometrically frustrated state and explains unusual concentration behavior of Mossbauer spectra discovered long ago for this system.
The formation and disassociation of excitons plays a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered in materials discovery studies due to the monumental computational cost associated with the examination of these properties. Here, we study the excitonic properties of nearly 50 photocatalysts using state-of-the-art Bethe-Salpeter formalism. These $sim$ 50 materials were recently recognized as promising photocatalysts for CO$_2$ reduction through a data-driven screening of 68,860 materials. Here, we propose three screening criteria based on the optical properties of these materials, taking excitonic effects into account, to further down select 6 materials. Remarkably we find a strong correlation between the exciton binding energies obtained from the Bethe-Salpeter formalism and those obtained from the computationally much less-expensive Wannier-Mott model for these chemically diverse $sim$ 50 materials. This work presents a new paradigm towards the inclusion of excitonic effects in future materials discovery for solar-energy harvesting applications.
We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoiding several approximations commonly adopted in calculations of electron-phonon coupling, our approach only adds a moderate computational cost to FPMD simulations and hence it is applicable to large supercells, such as those required to describe amorphous solids. We predict the effect of electron-phonon coupling on the fundamental gap of amorphous carbon, and we show that in diamond the zero-phonon renormalization of the band gap is larger than previously reported.
We report magnetism in carbon doped ZnO. Our first-principles calculations based on density functional theory predicted that carbon substitution for oxygen in ZnO results in a magnetic moment of 1.78 $mu_B$ per carbon. The theoretical prediction was confirmed experimentally. C-doped ZnO films deposited by pulsed laser deposition with various carbon concentrations showed ferromagnetism with Curie temperatures higher than 400 K, and the measured magnetic moment based on the content of carbide in the films ($1.5 - 3.0 mu_B$ per carbon) is in agreement with the theoretical prediction. The magnetism is due to bonding coupling between Zn ions and doped C atoms. Results of magneto-resistance and abnormal Hall effect show that the doped films are $n$-type semiconductors with intrinsic ferromagnetism. The carbon doped ZnO could be a promising room temperature dilute magnetic semiconductor (DMS) and our work demonstrates possiblity of produing DMS with non-metal doping.
Laser heating of rhenium in a diamond anvil cell to 3000 K at about 200 GPa results in formation of two previously unknown rhenium carbides, hexagonal WC-type structured ReC and orthorhombic TiSi2-type structured ReC2. The Re-C slid solution formed at multimegabar pressure has the carbon content of ca. 20 at%. Unexpectedly long C-C distances (ca. 1.76-1.85 A) in graphene-like carbon nets in the structure of ReC2 cannot be explained by a simple covalent bonding between carbon atoms and suggest that at very high pressures the mechanism of interaction between carbon atoms in inorganic compounds may be different from that considered so far.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
