Composition-induced type I and direct bandgap transition metal dichalcogenides alloy vertical heterojunctions

Zhou, Songsong; Ning, Jinliang; Sun, Jianwei; Srolovitz, David J.

doi:10.1039/C9NR08345F

Title: Composition-induced type I and direct bandgap transition metal dichalcogenides alloy vertical heterojunctions

Journal Article · 04 December 2019 · Nanoscale

DOI: https://doi.org/10.1039/C9NR08345F · OSTI ID:1767702

Zhou, Songsong ^[1]; Ning, Jinliang ^[2]; Sun, Jianwei ^[2];

^[3]

Univ. of Pennsylvania, Philadelphia, PA (United States); OSTI
Tulane Univ., New Orleans, LA (United States)
Univ. of Pennsylvania, Philadelphia, PA (United States); City Univ. of Hong Kong (Hong Kong)

While members of the 2D semiconducting transition metal dichalcogenide (TMD) family MX₂ (M = {Mo, W}, X = {S, Se}) are promising for device applications, stacked layer (vertical) heterojunctions exhibit features that make them inappropriate for light-emitting applications. Such vertical heterojunctions exhibit type II, rather than the preferred type I band alignment. Using density functional theory calculations, we identify the pseudo-binary and quaternary alloy composition range for which band alignment is type I. While broad regions of composition space lead to type I band alignment, most light-emitting devices require direct bandgaps. Furthermore, we demonstrate that by taking advantage of alloying and/or twisting between layers, a wide range of type I, direct bandgap stacked layer (vertical) heterojunctions are achievable. These results and the underlying method developed here provide new opportunities for TMD vertical heterojunction device optimization and opens the door to new classes of TMD vertical heterojunction device applications.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012575

OSTI ID:: 1767702

Journal Information:: Nanoscale, Journal Name: Nanoscale Journal Issue: 1 Vol. 12; ISSN NANOHL; ISSN 2040-3364

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Composition-induced type I and direct bandgap transition metal dichalcogenides alloy vertical heterojunctions

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