Prediction of a two-dimensional S3N2 solid for optoelectronic applications

Hang XIAO, Xiaoyang SHI, Xiangbiao LIAO, Yayun ZHANG, Xi CHEN*

*Corresponding author for this work

Research output: Journal PublicationsJournal Article (refereed)peer-review

11 Citations (Scopus)

Abstract

Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical, and mechanical properties. However, the band gaps of most reported two-dimensional (2D) materials are smaller than 2.0 eV, which has greatly restricted their optoelectronic applications in the blue and ultraviolet range of the spectrum. Here, we propose a stable trisulfur dinitride (S3N2) 2D crystal that is a covalent network composed solely of S-N σ bonds. The S3N2 crystal is dynamically, thermally, and chemically stable, as confirmed by the computed phonon spectrum and ab initio molecular dynamics simulations. GW calculations show that the S3N2 crystal is a wide, direct band-gap (3.92 eV) semiconductor with a small-hole effective mass. In addition, the band gap of S3N2 structures can be tuned by forming multilayer S3N2 crystals, S3N2 nanoribbons, and S3N2 nanotubes, expanding its potential applications. The anisotropic optical response of the 2D S3N2 crystal is revealed by GW-Bethe-Salpeter-equation calculations. The optical band gap of S3N2 is 2.73 eV and the exciton binding energy of S3N2 is 1.19 eV, showing a strong excitonic effect. Our result not only marks the prediction of a 2D crystal composed of nitrogen and sulfur, but also underpins potential innovations in 2D electronics and optoelectronics. © 2018 American Physical Society.
Original languageEnglish
Article number24002
JournalPhysical Review Materials
Volume2
Issue number2
Early online date7 Feb 2018
DOIs
Publication statusPublished - Feb 2018
Externally publishedYes

Bibliographical note

The authors acknowledge the support from the National Natural Science Foundation of China (Grants No. 11302163, No. 11372241, and No. 11572238), ARPA-E (Grant No. DE-AR0000396), and AFOSR (Grant No. FA9550-12-1-0159). The authors declare no competing financial interests.

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