Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and \emph{p}-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower \emph{p} atomic energy level as dopant to perform \emph{p}-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of \emph{p}-\emph{d} repulsion. The N$_{\rm{O}}$ acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.Comment: 7 pages, 3 figure

Analysis of the gain distribution across the active region of InGaAs-InAlGaAs multiple quantum well lasers

Spectral gain measurements for two InGaAs-InAlGaAs multiple width quantum well structures, with inverse-configured active regions, have been presented. One structure consisted of wide quantum wells near the p-side and narrow quantum wells near the n-side of the active region. The other structure consisted of narrow quantum wells near the p-side of the active region with wider quantum wells near the n-side. It is shown that, for the same operating conditions, the structure with wide quantum wells on the p-side of the active region provided a 15% broader gain spectrum in comparison to the structure with narrow quantum wells on the p-side of the active region. The analysis of the results shows non-uniform carrier distribution across the active region of the structures, where the structure with wide quantum wells near the p-side of the active region provided 65% more gain in comparison to the structure with narrow quantum wells near the p-side of the active region. The gain distribution results have been compared with that obtained for the phosphorous quaternary structures in other literature and have shown there is some evidence to suggest that the gain distribution is more uniform in aluminium quaternary than phosphorous quaternary material

Crystal structure and electronic structure of quaternary semiconductors Cu2_2ZnTiSe4_4 and Cu2_2ZnTiS4_4 for solar cell absorber

We design two new I2-II-IV-VI4 quaternary semiconductors Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$, and systematically study the crystal and electronic structure by employing first-principles electronic structure calculations. Among the considered crystal structures, it is confirmed that the band gaps of Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$ originate from the full occupied Cu 3$d$ valence band and unoccupied Ti 3$d$ conducting band, and kesterite structure should be the ground state. Furthermore, our calculations indicate that Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$ have comparable band gaps with Cu$_2$ZnTSe$_4$ and Cu$_2$ZnTS$_4$, but almost twice larger absorption coefficient $\alpha(\omega)$. Thus, the materials are expected to be candidate materials for solar cell absorber.Comment: 4 pages, 4 figure

Principles of assembly reveal a periodic table of protein complexes.

Structural insights into protein complexes have had a broad impact on our understanding of biological function and evolution. In this work, we sought a comprehensive understanding of the general principles underlying quaternary structure organization in protein complexes. We first examined the fundamental steps by which protein complexes can assemble, using experimental and structure-based characterization of assembly pathways. Most assembly transitions can be classified into three basic types, which can then be used to exhaustively enumerate a large set of possible quaternary structure topologies. These topologies, which include the vast majority of observed protein complex structures, enable a natural organization of protein complexes into a periodic table. On the basis of this table, we can accurately predict the expected frequencies of quaternary structure topologies, including those not yet observed. These results have important implications for quaternary structure prediction, modeling, and engineering.This work was supported by the Royal Society (S.E.A. and C.V.R.), the Human Frontier Science Program (J.A.M.), the Medical Research Council grant G1000819 (H.H. and C.V.R.) and the Lister Institute for Preventative Medicine (S.A.T.).This is the author accepted manuscript. The final version is available from AAAS via http://dx.doi.org/10.1126/science.aaa224