English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We compute the electronic band structure and optical properties of boronarsenide using the relativistic quasiparticle self-consistent $GW$ approach,including electron-hole interactions through solution of the Bethe-Salpeterequation. We also calculate its electronic and optical properties usingstandard and hybrid density functional theory. We demonstrate that theinclusion of self-consistency and vertex corrections provides substantialimprovement in the calculated band features, in particular when comparing ourresults to previous calculations using the single-shot $GW$ approach andvarious DFT methods, from which a considerable scatter in the calculatedindirect and direct band gaps has been observed. We find that BAs has anindirect gap of 1.674 eV and a direct gap of 3.990 eV, consistent withexperiment and other comparable computational studies. Hybrid DFT reproducesthe indirect gap well, but provides less accurate values for other bandfeatures, including spin-orbit splittings. Our computed Born effective chargesand dielectric constants confirm the unusually covalent bonding characteristicsof this III-V system.

The electronic band structure and optical properties of boron arsenide