Band-gap reduction and band alignments of dilute bismide III–V alloys

Saboor, Abdul; Khalid, Shoaib; Janotti, Anderson

doi:10.1103/y4bm-k9y4

Band-gap reduction and band alignments of dilute bismide III–V alloys

Journal Article · Fri Jan 16 00:00:00 EST 2026 · Physical Review Materials

DOI:https://doi.org/10.1103/y4bm-k9y4· OSTI ID:3017858

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Univ. of Delaware, Newark, DE (United States)
Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)

Adding a few atomic percent of Bi to III–V semiconductors leads to significant changes in their electronic structure and optical properties. Bismuth substitution on the pnictogen site leads to a large increase in spin-orbit splitting Δ_SO at the top of the valence band (Γ_8⁢𝑣−Γ_7⁢𝑣) and a large reduction in the band gap, creating unique opportunities in semiconductor device applications. Quantifying these changes is key to the design and simulation of electronic and optoelectronic devices. Using hybrid functional calculations, we predict the band gap of III–Vs (III = Al, Ga, In and V = As, Sb) with low concentrations of Bi (3.125% and 6.25%), the effects of adding Bi on the valence- and conduction-band edges, and the band offset between these dilute alloys and their III–V parent compounds. As expected, adding Bi raises the valence-band maximum (VBM). However, contrary to previous assumptions, the conduction-band minimum (CBM) is also significantly lowered, and both effects contribute to the sizable band-gap reduction. Changes in band gap and Δ_SO are notably larger in the arsenides than in the antimonides. In conclusion, we also predict cases of band-gap inversion (Γ_6⁢𝑐 below Γ_8⁢𝑣), and Δ_SO larger than the band gap, which are key parameters for designing topological materials and for minimizing losses due to Auger recombination in infrared lasers.

View Accepted Manuscript (DOE)

Research Organization:: Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)

Sponsoring Organization:: National Energy Research Scientific Computing Center (NERSC); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-09CH11466

Other Award/Contract Number:: DMR-2011824
1919839
BES-ERCAP0034471

OSTI ID:: 3017858

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 1 Vol. 10; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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