Electronic and optical properties of body-centered-tetragonal Si and Ge

被引：29

作者：

Malone, Brad D. ^{[1
]}

Louie, Steven G.

Cohen, Marvin L.

机构：

[1] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 11期

基金：

美国国家科学基金会;

关键词：

AB-INITIO CALCULATION; CRITICAL-POINTS; QUASI-PARTICLE; TOTAL-ENERGY; SEMICONDUCTORS; SPECTRA; EXCITATIONS; INSULATORS; ABSORPTION; BAND;

D O I：

10.1103/PhysRevB.81.115201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a first-principles calculation of the quasiparticle and optical excitation spectra of recently predicted silicon and germanium polytypes in the body-centered-tetragonal (bct) structure. The quasiparticle spectra calculated within the GW approximation predict that both silicon and germanium in the bct structure are small band gap materials with indirect gaps of 0.86 and 0.38 eV, respectively. The optical spectra is evaluated by solving the Bethe-Salpeter equation taking into account electron-hole interactions. We then make comparison to the cubic phases of Si and Ge which suggest the possible utility of the silicon bct phase in photovoltaic applications.

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页数：5

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