Quantum confinement and spin-orbit interactions in PbSe and PbTe nanowires: First-principles calculation

被引：11

作者：

Wrasse, E. O. ^{[1
]}

Baierle, R. J. ^{[1
]}

Schmidt, T. M. ^{[2
]}

Fazzio, A. ^{[3
]}

机构：

[1] Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS, Brazil

[2] Univ Fed Uberlandia, Inst Fis, BR-38400902 Uberlandia, MG, Brazil

[3] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 24期

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; THERMOELECTRIC-MATERIALS; ELECTRONIC-STRUCTURE; SILICON NANOWIRES; WELL STRUCTURES; HIGH FIGURE; MERIT; EFFICIENCY; SEMICONDUCTORS;

D O I：

10.1103/PhysRevB.84.245324

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations have been used to investigate the energetic stability and electronic properties of PbSe and PbTe nanowires (NW). The stability of the NWs depends on the NW diameter, while the electronic properties are ruled by three effects: in-plane stoichiometry, quantum confinement, and spin-orbit (SO) interactions. The PbTe NWs present direct band gaps, as it is in the bulk. However the PbSe NWs present indirect or direct band gaps depending on the in-plane stoichiometry. Our results for NWs out of in-plane stoichiometry show that there is an electronic compensation mechanism between quantum confinement effects and SO interactions, resulting in an almost diameter-independent band gap.

引用

页数：6

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