The structural, electronic, optical, and mechanical properties of carbon-based halides: An ab initio DFT approach

Tse, Geoffrey1,2,3

2024-03-01

10.1063/5.0196334

AIP ADVANCES   影响因子和分区

2158-3226

In the present work, we choose the carbon-based halides CX4 (X = Br, Cl) to conduct a study on the ground-state properties using first-principles calculations based on density functional theory. We provide a comparative study for bromide and chloride materials using standard generalized gradient approximation functionals. A total of 80 atoms have been simulated on a single unit cell. A direct bandgap energy of 3.28 (4.64) eV for X = Br (X = Cl) with Z-Z transition is found on the studied materials. According to our partial density of states plot, a hybridization of s orbitals on C and X atoms is observed. Metallic properties have also been identified. A low reflectivity of 6% (12%) has been measured, which presents excellent material absorption. Such a material is also determined to be brittle, based on the calculated Pugh's ratio. The reflectivity (ductility) tends to increase as the X element increases down the Period Table. The negative Poisson's ratio found also suggests that the materials could be used as an electrode for metal-ion (e.g., Li, K, and Na) batteries.

SCI

英语

第一 ; 通讯

Shenzhen-Hong Kong Cooperation Zone for Technology and Innovation[HZQB-KCZYB-2020050]

Science & Technology - Other Topics ; Materials Science ; Physics

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied

WOS:001186681100004

AIP Publishing

Web of Science

1.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn SIQSE, Shenzhen, Peoples R China
2.Int Quantum Acad SIQA, Shenzhen, Peoples R China
3.Hefei Natl Lab, Shenzhen Branch, Shenzhen, Peoples R China

Tse, Geoffrey. The structural, electronic, optical, and mechanical properties of carbon-based halides: An ab initio DFT approach[J]. AIP ADVANCES,2024,14(3).

Tse, Geoffrey.(2024).The structural, electronic, optical, and mechanical properties of carbon-based halides: An ab initio DFT approach.AIP ADVANCES,14(3).

Tse, Geoffrey."The structural, electronic, optical, and mechanical properties of carbon-based halides: An ab initio DFT approach".AIP ADVANCES 14.3(2024).