Moire and non-twisted sp3-hybridized structures based on hexagonal boron nitride bilayers: Ab initio insight into infrared and Raman spectra, bands structures and mechanical properties

被引：13

作者：

Chernozatonskii, Leonid A. ^{[1
]}

Katin, Konstantin P. ^{[2
,3
]}

Kochaev, Alexey I. ^{[1
,3
,4
]}

Maslov, Mikhail M. ^{[2
,3
]}

机构：

[1] Russian Acad Sci, Emanuel Inst Biochem Phys, 4 Kosigin Str, Moscow 119334, Russia

[2] Natl Res Nucl Univ MEPhI, Kashirskoe Shosse 31, Moscow 115409, Russia

[3] Res Inst Dev Sci & Educ Potential Youth, Aviatorov Str 14-55, Moscow 119620, Russia

[4] Ulyanovsk State Univ, Res & Educ Ctr Silicon & Carbon Nanotechnol, 42 Leo Tolstoy Str, Ulyanovsk, Russia

来源：

APPLIED SURFACE SCIENCE | 2022年 / 606卷

基金：

俄罗斯科学基金会;

关键词：

Boron nitride; Bornitranes; Twisted hBN bilayer; Raman spectra; IR spectra; Band structure; CARBON; TRANSFORMATION; TEMPERATURE; GRAPHENE;

D O I：

10.1016/j.apsusc.2022.154909

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigated hydrogenated twisted (21.8.) and non-twisted bilayer structures consisting of two hexagonal boron nitride (hBN) monolayers with interlayer covalent bonds. These structures, named bornitranes, are boron nitride analogues of well-known carbon diamanes. We found that the binding energy of twisted structures was about 0.5 eV/BN higher than that of non-twisted AA'- and AB-stacked hBN layers. According to our calculations, the fully hydrogenated Moir e bornitrane with the 21.8. twisted angle has a flattened valence band and an indirect band gap of about 2.8 eV. This value is almost twice wider than that for their non-twisted counterparts. The computed Young's modulus of bornitranes is higher than that for the hBN monolayer. The infrared and Raman spectra of the considered systems were also defined. Spectral fingerprints of the Moir ' e bornitrane possess many peaks due to the presence of distorted interlayer bonds and are radically different from the spectra of nontwisted systems. Calculated peaks can facilitate experimental detection of the Moir ' e bornitranes. Investigated structures are novel 2D semiconductors suitable for nanoelectronics and optoelectronics applications.

引用

页数：8