The composition dependence of the natural band alignment at the GaxIn1–xP/AlyIn1–yP alloy interface is investigated via hybrid functional based density functional theory. The direct–indirect crossover for the GaxIn1–xP and AlyIn1–yP alloys is calculated to occur for x = 0.9 and y = 0.43. The calculated GaxIn1–xP/AlyIn1–yP interface band alignment shows a crossover from type‐I to type‐II with increasing Ga content x. The valence band offset is essentially positive irrespective of the alloy compositions, and amounts up to 0.56 eV. The conduction band offset varies between −0.85 and 1.16 eV.

The reactions of a cyclic alkyl(amino)carbene (CAAC)‐stabilized beryllium radical with E2Ph2 (E=S, Se, Te) and of a beryllole with HEPh (E=S, Se) yield the corresponding beryllium phenylchalcogenides, including the first structurally authenticated beryllium selenide and telluride complexes. Calculations show that their Be−E bonds are best described by the interaction between the Be+ and E− fragments, with Coulombic forces accounting for ca. 55 % of the attraction and orbital interactions dominated by the σ component.

The band alignment and the electronic states at the GaInP/AInP(001) interface are explored with (hybrid) density functional theory. Thereby, CuPt‐type ordered crystals are focused. For the most stable interface, valence and conduction band offsets of 0.04 and −0.58 eV, respectively, are predicted. No interface states occur within the fundamental gap. Generally, the results support the validity of natural band offsets and demonstrate a minor influence of strain and local bonding scenarios on the band alignment.

The adsorption of cyclic (alkyl) (amino) carbenes on the monohydride Si(001) surface is explored within density-functional theory. Two different adsorption mechanisms are investigated: the carbene insertion in Si−H bonds and the binding to a surface defect with missing hydrogen. The relative stability of these configurations depends on the hydrogen chemical potential, i.e., the surface preparation conditions as well as on the molecular side groups. The latter are also found to decisively influence the molecular diffusion. Some adsorption configurations are found to give rise to electronic states within the silicon bulk band gap. A sizable reduction of the work function is found upon molecular adsorption.

Singly and doubly cyclic alkyl(amino)iminate (CAAI)-substituted boranes and diboranes(4) were synthesised by halosilane elimination between a silylimine and halo(di)borane precursors. 11B NMR-spectroscopic studies show that the CAAI ligand is a...