TY - JOUR
T1 - Electronic and optical properties of crystalline nitrogen versus black phosphorus
T2 - A comparative first-principles study
AU - Rudenko, Alexander N.
AU - Acharya, Swagata
AU - Tasnádi, Ferenc
AU - Pashov, Dimitar
AU - Ponomareva, Alena V.
AU - Van Schilfgaarde, Mark
AU - Abrikosov, Igor A.
AU - Katsnelson, Mikhail I.
N1 - Funding Information:
The work of M.I.K., A.N.R., and S.A. was supported by the ERC Synergy Grant, Project No. 854843 FASTCORR. F.T. and I.A.A. acknowledge support from the Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant No. KAW-2018.0194), the Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009 00971) and Swedish e-Science Research Center (SeRC), Swedish Research Council (VR) Grant No. 2019-05600, and VINN Excellence Center Functional Nanoscale Materials (FunMat-2) Grant No. 201605156. A.V.P.'s calculations of the ground state properties of BN were carried out at the computer cluster at NUST “MISIS” and supported by RFBR, Project No. 20-02-00178. M.v.S. and D.P. were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Chemical Sciences, under Contract No. DE-AC36-08GO28308. The computations of phonons were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC), partially funded by the Swedish Research Council through Grant Agreement No. 2016-07213. S.A. acknowledges PRACE for awarding us access to Irene-Rome hosted by TGCC, France and Juwels Booster and Cluster, Germany. This work was also partly carried out on the Dutch national e-infrastructure with the support of the SURF Cooperative.
Publisher Copyright:
© 2022 American Physical Society.
PY - 2022/5/15
Y1 - 2022/5/15
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85131297664&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.105.205135
DO - 10.1103/PhysRevB.105.205135
M3 - Article
AN - SCOPUS:85131297664
SN - 2469-9950
VL - 105
JO - Physical Review B
JF - Physical Review B
IS - 20
M1 - 205135
ER -