Designing a Novel Trigonal Silicon Material: First-Principles Calculations
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Abstract
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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