Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study

Rudenko, Alexander N.; Acharya, Swagata; Tasnádi, Ferenc; Pashov, Dimitar; Ponomareva, Alena V.; van Schilfgaarde, Mark; Abrikosov, Igor A.; Katsnelson, Mikhail I.

doi:10.1103/physrevb.105.205135

Title: Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study

Journal Article · Thu May 26 00:00:00 UTC 2022 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.105.205135 · OSTI ID:1879814

^[1]; Acharya, Swagata ^[1]; Tasnádi, Ferenc ^[2]; Pashov, Dimitar ^[3];

^[4];

^[5];

^[2];

^[1]

Radboud University, Nijmegen (Netherlands)
Linkoping University (Sweden)
King's College, London (United Kingdom)
National University of Science and Technology, Moscow (Russia)
King's College, London (United Kingdom); National Renewable Energy Lab. (NREL), Golden, CO (United States)

We report 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. 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.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: European Research Council; Knut and Alice Wallenberg Foundation; Linköping University; Swedish Research Council; USDOE Office of Science (SC), Basic Energy Sciences (BES); VINN Excellence Center

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1879814

Report Number(s):: NREL/JA-5F00-82028; MainId:82801; UUID:b9772dfa-7d65-4956-a368-0dfe176f8933; MainAdminID:64985

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 20 Vol. 105; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study

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