First-principles thousand-atom quantum dot calculations

被引：96

作者：

Wang, LW ^{[1
]}

Li, JB ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Lab, Computat Res Div, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW B | 2004年 / 69卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.69.153302

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A charge patching method and an idealized surface passivation are used to calculate the single electronic states of IV-IV, III-V, II-VI semiconductor quantum dots up to a thousand atoms. This approach scales linearly and has a 1000-fold speed-up compared to direct first-principles methods with a cost of eigenenergy error of about 20 meV. The calculated quantum dot band gaps are parametrized for future references.

引用

页码：153302 / 1

页数：4

共 14 条

[1] Perspectives on the physical chemistry of semiconductor nanocrystals [J].

Alivisatos, AP .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31) :13226-13239

[2] The pseudopotential-density functional method applied to nanostructures [J].

Chelikowsky, JR .

JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2000, 33 (08) :R33-R50

[3] Dimensionality-dependent self-energy corrections and exchange-correlation potential in semiconductor nanostructures [J].

Delerue, C ;

Allan, G ;

Lannoo, M .

PHYSICAL REVIEW LETTERS, 2003, 90 (07) :4-076803

[4] Towards grid-based O(N) density-functional theory methods:: Optimized nonorthogonal orbitals and multigrid acceleration [J].

Fattebert, JL ;

Bernholc, J .

PHYSICAL REVIEW B, 2000, 62 (03) :1713-1722

[5] Free-standing versus AlAs-embedded GaAs quantum dots, wires, and films: The emergence of a zero-confinement state [J].

Franceschetti, A ;

Zunger, A .

APPLIED PHYSICS LETTERS, 1996, 68 (24) :3455-3457

[6] Method for tight-binding parametrization: Application to silicon nanostructures [J].

Niquet, YM ;

Delerue, C ;

Allan, G ;

Lannoo, M .

PHYSICAL REVIEW B, 2000, 62 (08) :5109-5116

[7] Quantum confinement in germanium nanocrystals [J].

Niquet, YM ;

Allan, G ;

Delerue, C ;

Lannoo, M .

APPLIED PHYSICS LETTERS, 2000, 77 (08) :1182-1184

[8] A NEW SLAB MODEL APPROACH FOR ELECTRONIC-STRUCTURE CALCULATION OF POLAR SEMICONDUCTOR SURFACE [J].

SHIRAISHI, K .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1990, 59 (10) :3455-3458

[9] PHOTOELECTRON-SPECTROSCOPY MEASUREMENTS OF THE BAND-GAP IN POROUS SILICON [J].

VANBUUREN, T ;

TIEDJE, T ;

DAHN, JR ;

WAY, BM .

APPLIED PHYSICS LETTERS, 1993, 63 (21) :2911-2913

[10] The role of the nanoscale in surface reactions:: CO2 on CdSe -: art. no. 075506 [J].

Wang, LG ;

Pennycook, SJ ;

Pantelides, ST .

PHYSICAL REVIEW LETTERS, 2002, 89 (07) :1-075506

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