Abstract
Abstract
This work presents two novel group 14 element allotropes, oC24 Si24 and oC24 Ge24, and the physical properties of oC24 C24, oC24 Si24, and oC24 Ge24 are studied in detail by means of first-principles calculations. The mechanical stability, dynamic stability, and thermodynamic stability of oC24 Si24 and oC24 Ge24 are proven by the elastic parameters, phonon spectrum, and relative enthalpy, respectively. According to the B/G value, all oC24 C24, oC24 Si24, and oC24 Ge24 are brittle materials. By analysing the directional dependence of Young’s modulus, it is clear that oC24 Si24 possesses the largest mechanical anisotropy. From the electronic properties, it can be concluded that oC24 Si24 is a semiconductor material with a direct band gap of 1.047 eV, which suggests that oC24 Si24 may be suitable to make solar cells. More importantly, the light absorption ability of oC24 Si24 is stronger than that of diamond Si in the visible light region. In addition, the κ
min
of oC24 Si24 and oC24 Ge24 have better thermal conductivity, indicating that oC24 Si24 and oC24 Ge24 have great application potential in solar cells, optoelectronic devices and other microelectronic devices.
Funder
National Key R&D Program of China
Key Program for International S&T Cooperation Projects of Shaanxi Province
China Postdoctoral Science Foundation
National Natural Science Foundation of China
Natural Science Basic Research Program of Shaanxi
Young Talent Fund of University Association for Science and Technology in Shaanxi, China
Key Scientific Research Plan of Education Department of Shaanxi Provincial Government
Key Science and Technology Innovation Team of Shaanxi Province
Subject
Condensed Matter Physics,Mathematical Physics,Atomic and Molecular Physics, and Optics
Cited by
10 articles.
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