Theoretical study of two-dimensional boron silicide from first-principles

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• 作者：Qiang Li ; Rui Zhang ; ^{ruizhang_ccmst@hit.edu.cn} ; Tianquan Lv ; ^{wslypq@126.com}
• 关键词：First principles ; Boron silicide ; Phonon ; Lattice thermal conductivity ; Piezoelectricity
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：128
• 期：Complete
• 页码：22-28
• 全文大小：3001 K
• 卷排序：128

文摘

Two honeycomb structures of BSi with two-atom thickness are predicted. Phonon spectra show that both structures are thermodynamically stable. C2-type BSi is a very promising candidate for photoelectric applications. C2-type BSi has a good absorption of photons in the range of 1.5–2.5 eV. Thermal conductivity of P1-type BSi is around 6 times higher than that of C2-type.