Pressure induced phase transitions of bulk CsGeCl3 and ultrafast laser pulse induced excited-state properties of CsGeCl3 quantum dots.
Phys Chem Chem Phys
; 24(36): 22038-22045, 2022 Sep 21.
Article
em En
| MEDLINE
| ID: mdl-36069581
ABSTRACT
First-principles calculations are carried out to investigate the structural, electronic, and optical properties of CsGeCl3. The results indicate that CsGeCl3 undergoes three structural phase transitions from Cm or R3m to Pm3Ìm at 8.5 GPa, from Pm3Ìm to ppPv-Pnma at 9.4 GPa, and from ppPv-Pnma to I4mm at 64 GPa, respectively. Meanwhile, the relation between the band gap and pressure implies that the band gap value of ppPv-Pnma is 1.56 eV at 40 GPa, making it a potential photovoltaic material. Based on pressure-induced stable structures, the CsGeCl3 quantum dots (QDs) have been fabricated to investigate the excited-state properties by tuning ultrafast laser pulses based on time-dependent density functional theory (TDDFT). The excited-state properties show that CsGeCl3 QDs have a wider absorption range compared with their bulk materials and their optical responses can be regulated by changing the laser intensity and wavelength. Our results further reveal that the R3m-QDs exhibit excellent optical performance and have potential applications in optoelectronic devices.
Texto completo:
1
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
China