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Ultra‐wide bandgap (UWBG) materials are poised to play an important role in the future of power electronics. Devices made from UWBG materials are expected to operate at higher voltages, frequencies, and temperatures than current silicon and silicon‐carbide‐based devices and can even lead to significant miniaturization of such devices. In the UWBG field, aluminum nitride and boron nitride have attracted great interest; however, the BxAl1−xN alloys are much less studied. In this work, using first‐principles simulations combining density‐functional theory and the cluster expansion method, the crystal structure of BxAl1−xN alloys is predicted. Seventeen ground state structures of BxAl1−xN with formation energies between 0.11 and 0.25 eV atom‐1 are found. All of these structures are found to be dynamically stable. The BxAl1−xN structures are found to have predominantly a tetrahedral bonding environment; however, some structures exhibit sp2 bonds similar to hexagonal BN. This work expands knowledge of the structures, energies, and bonding in BxAl1−xN which aids their synthesis, the innovation of lateral or vertical devices, and discovery of compatible dielectric and Ohmic contact materials. [ABSTRACT FROM AUTHOR]

The article presents a study focusing on the use of antimony selenide nanowires in flexible polyimide substrates for broadband photodetectors (PDs). Topics discussed include the nanostructures and crystal structure of antimony selenide, the use of X-ray photoelectron spectroscopy (XPS) in the study, and the electronic band structure of bulk antimony selenide.

Single-layer materials open up tremendous opportunities for nanoelectronic devices. Using a first-principles design approach we identify a previously unrecognized family of single-layer III-V materials. We determine their energetic and dynamical stability, identify a surprising reconstruction, and calculate their electronic properties using a hybrid density functional and the G0W0 method. Finally, we find that metal substrates stabilize these as-yet hypothetical materials. Our results provide guidance for experimental synthesis efforts and future searches of single-layer materials suitable for device applications. [ABSTRACT FROM AUTHOR]