Electronic structure calculation of Si_1−xSn_x compound alloy using interacting quasi-band theory

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• 作者：Masato Oda ; Yukina Kuroda ; Ayaka Kishi and Yuzo Shinozuka
• 刊名：physica status solidi (b)
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：254
• 期：2
• 全文大小：829K
• ISSN：1521-3951

文摘

We investigate energy band structures of the Si_1−xSn_x compound alloy in the zincblende structure using interacting quasi-band (IQB) theory. We first extend the IQB theory for four-element compounds and subsequently calculate the electronic structures of the virtual Si_1−xSn_xSi_1−ySn_y alloy where x = y. Diagonalizing a 20 × 20 non-Hermitian Hamiltonian matrix using sp³s* empirical tight-binding model with parameters obtained for the Si, Sn, and SiSn (zincblende) crystals, we obtain the electronic energy spectrum of the Si_1−xSn_x alloy for arbitrary x. Comparing the band structures, we reveal that the indirect–direct gap crossover in Si_1−xSn_x alloys occurs around x = 0.67 with E_g = 0.87 eV.