Electronic and Optical Properties of Crystalline Nitrogen Versus Black Phosphorus: A Comparative First-Principles Study

Alexander Rudenko, Swagata Acjarya, Ferenc Tasnadi, Dimitar Pashov, Alena Ponomareva, Mark van Schilfgaarde, Igor Abrikosov, Mikhail Katsnelson

Research output: Contribution to journalArticlepeer-review

3 Scopus Citations

Abstract

Crystalline black nitrogen (BN) is an allotrope of nitrogen with the black phosphorus (BP) structure recently synthesized at high pressure by two independent research groups [Ji, Sci. Adv. 6, eaba9206 (2020)2375-254810.1126/sciadv.aba9206; Laniel, Phys. Rev. Lett. 124, 216001 (2020)0031-900710.1103/PhysRevLett.124.216001]. Here, we present a systematic study of the electronic and optical properties of BN focusing on its comparison with BP. To this end, we use the state-of-the-art quasiparticle self-consistent GW approach with vertex corrections in both the electronic and optical channels. Despite many similarities, the properties of BN are found to be considerably different. Unlike BP, BN exhibits a larger optical gap (2.5 vs 0.26 eV), making BN transparent in the visible spectral region with a highly anisotropic optical response. This difference can be primarily attributed to a considerably reduced dielectric screening in BN, leading to enhancement of the effective Coulomb interaction. Despite relatively strong Coulomb interaction, exciton formation is largely suppressed in both materials. Our analysis of the elastic properties shows exceptionally high stiffness of BN, comparable to that of diamond.

Original languageAmerican English
Article numberArticle No. 205135
Number of pages9
JournalPhysical Review B
Volume105
Issue number20
DOIs
StatePublished - 15 May 2022

Bibliographical note

Publisher Copyright:
© 2022 American Physical Society.

NREL Publication Number

  • NREL/JA-5F00-82028

Keywords

  • black phosphorus
  • bN
  • bP
  • Coulomb interaction
  • crystalline nitrogen
  • diamond
  • optical gap
  • quasiparticle self-consistent GV approach

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