posted on 2024-03-04, 17:23authored byJingang Wang, Qiaohan Liu, Wenjing Miao, Mengtao Sun
The electronic states of fullerene
structures are modulated
by
external environments, such as magnetic fields, electric fields, and
stress, which exhibit unique physical properties. Compression, i.e.,
the application of compressive stress to fullerene structures, plays
an important role in modulating the optoelectronic properties of fullerene
materials. Herein, we comprehensively investigate the stability, band
structures, Bloch wave functions, and optical responses of two-dimensional
quasi-tetragonal phase C60 (qTP C60) and quasi-hexagonal
phase C60 (qHP C60) under external stress. The
findings reveal that qTP C60 and qHP C60 can
be stabilized within a certain range based on the regulation of external
stress. This kind of stress can considerably alter the band structures
of qTP C60 and qHP C60, thereby changing the
positions of the highest occupied and lowest unoccupied molecular
orbitals. The analysis of Bloch wave functions can help visualize
the electronic density distribution of qTP C60 and qHP
C60 structures, indicating a considerable influence of
stress on the electronic state distribution of the system. This influence
results in changes in the band structure, thus affecting the electronic
distribution state and optical response. Furthermore, qTP C60 and qHP C60 exhibit surface plasmon effects within a
specific wavelength range, suggesting their potential applications
in optoelectronic devices.