Designing a Novel Trigonal Silicon Material: First-Principles Calculations

Main Article Content

Q. Fan
Y. Li
R. Yang
X. Yu
S. Yun


As the cornerstone of many high-technological things, semiconductor silicon material has been widely studied in the past few decades. The present study introduces a new type of silicon allotrope named tri-Si18, belonging to the space group P3221. Based on first-principles calculation, its structure characteristics, stability, electronic properties, and thermal conductivity are systematically investigated and analyzed. The elastic constant and phonon spectrum of tri-Si18 demonstrate its mechanics and dynamics stability. The relative enthalpy of tri-Si18 is only 0.089 eV/atom, which is more favorable than that of most silicon allotropes. Furthermore, the tri-Si18 exhibits elastic anisotropy, particularly in the direction of [100], [010], [110], and [111]. In addition, tri-Si18 is a semiconductor material with an indirect band gap of 1.770 eV. More interestingly, the minimum thermal conductivity of tri-Si18 reached 1.10 W/(K cm), which is greater than that of I-4 Si, C2/m-20 Si, P2221 Si, Amm2 Si, Pm-3m Si, and Si64. It is suggested that if tri-Si18 is used to make microelectronic devices, they may have better heat dissipation capacity. Due to its lower relative enthalpy and taller minimum thermal conductivity, tri-Si18 can be used in a diverse variety of optoelectronic materials and in electronic device fabrication.

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How to Cite
Q. Fan, Y. Li, R. Yang, X. Yu, and S. Yun, “Designing a Novel Trigonal Silicon Material: First-Principles Calculations”, Acta Phys. Pol. A, vol. 145, no. 5, p. 273, May 2024, doi: 10.12693/APhysPolA.145.273.


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