Journal
MOLECULES
Volume 28, Issue 22, Pages -Publisher
MDPI
DOI: 10.3390/molecules28227643
Keywords
first principles; CsPbX3 (X = F; Cl; Br; I); mechanical properties; electronic structure; optical properties
Ask authors/readers for more resources
We conducted a comprehensive analysis of CsPbX3 using first-principle density functional theory, exploring its mechanical, electronic, and optical properties. The material exhibited good stability, mechanical strength, and infrared light absorption, making it suitable for microelectronic and optoelectronic device production.
We utilized a first-principle density functional theory for a comprehensive analysis of CsPbX3 (X = F, Cl, Br, I) to explore its physical and chemical properties, including its mechanical behavior, electronic structure and optical properties. Calculations show that all four materials have good stability, modulus of elasticity, hardness and wear resistance. Additionally, CsPbX3 demonstrates a vertical electron leap and serves as a semiconductor material with direct band gaps of 3.600 eV, 3.111 eV, 2.538 eV and 2.085 eV. In examining its optical properties, we observed that the real and imaginary components of the dielectric function exhibit peaks within the low-energy range. Furthermore, the dielectric function gradually decreases as the photon energy increases. The absorption spectrum reveals that the CsPbX3 material exhibits the highest UV light absorption, and as X changes (with the increase in atomic radius within the halogen group of elements), the light absorption undergoes a red shift, becoming stronger and enhancing light utilization. These properties underscore the material's potential for application in microelectronic and optoelectronic device production. Moreover, they provide a theoretical reference for future investigations into CsPbX3 materials.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available