We discuss a powerful algorithm for calculating static and dynamic properties of electron– phonon coupled systems with dynamic quantum phonons. The difference between Jahn–Teller polarons present in certain transition metal oxides and simpler Holstein polarons is explored. We calculate the dynamics of polaron formation from a bare injected electron, which has been measured in several recent exp...

A direct C-H bond phosphonation of quinoxalin-2(1H)-ones with H-phosphonates, H-phosphinates or H-phosphine oxides has been developed. A wide variety of heteroaryl phosphonates were obtained in up to 92% yield for 20 examples under transition-metal-free conditions. This protocol tolerates a broad scope of substrates and features practicality, high efficiency, environmental friendliness and atom...

Wide bandgap conductors such as In₂O₃ and ZnO are used as transparent conducting oxides (TCOs). To date, TCOs are realized using post transition metal cations with largely spread s-orbitals such as In³⁺, Sn⁴⁺, Zn²⁺ and Cd²⁺. On the other hand, no good electronic conductor has been realized in oxides of Al, Si and Ge. Here we report the conversion of an oxide of Ge into a good electronic conduct...

Highly efficient protocols for the alkynylation of H-phosphi(na)tes and secondary phosphine oxides with silyl, aryl and alkyl ethynyl-benziodoxolone (EBX) reagents are reported. Alkynyl phosphorus compounds were obtained in 69-93% yield without the need for a transition metal catalyst at room temperature under open flask conditions.

During the last decade, transition metal oxides have been actively investigated as holeand electron-selective materials in organic electronics due to their low-cost processing. In this study, four transition metal oxides (V2O5, MoO3, WO3, and ReO3) with high work functions (>5 eV) were thermally evaporated as front p-type contacts in planar n-type crystalline silicon heterojunction solar cells....

Defect engineering has brought about a unique level of control for Si-based semiconductors, leading to the optimization of various opto-electronic properties and devices. With regard to perovskite transition metal oxides, O vacancies have been a key ingredient in defect engineering, as they play a central role in determining the crystal field and consequent electronic structure, leading to impo...

Layered transition metal oxides are promising materials for high-energy lithium-ion battery cathodes. These materials offer high capacity and rate capability, good safety, and relatively low cost compared to many alternative materials [1]. Mixed oxides such as NCA (LiNi0.8Co0.15Al0.05O2) exhibit high capacity but suffer from a significant capacity fade with cycling [2]. The composition of alter...

This paper uses X-ray absorption spectroscopy and vacuum ultra-violet spectroscopic ellipsometry to study the electronic structure of high-k transition metal (TM) oxide gate dielectrics. The results are applicable to TM and rare earth (RE) silicate and aluminate alloys, as well as complex oxides comprised of mixed TM/TM and TM/RE oxides. These studies identify the nature of the lowest conductio...