Ab initio calculation of energy levels for phosphorus donors in silicon

被引：21

作者：

Smith, J. S. ^{[1
]}

Budi, A. ^{[2
]}

Per, M. C. ^{[3
]}

Vogt, N. ^{[1
]}

Drumm, D. W. ^{[1
,4
]}

Hollenberg, L. C. L. ^{[5
]}

Cole, J. H. ^{[6
]}

Russo, S. P. ^{[6
]}

机构：

[1] RMIT Univ, Sch Sci, Chem & Quantum Phys, Melbourne, Vic 3001, Australia

[2] Univ Copenhagen, Nanosci Ctr, Dept Chem, Mat Chem, Univ Pk 5, DK-2100 Copenhagen O, Denmark

[3] Data 61 CSIRO, Door 34 Goods Shed,Village St, Docklands, Vic 3008, Australia

[4] RMIT Univ, Australian Res Council Ctr Excellence Nanoscale B, Sch Sci, Melbourne, Vic 3001, Australia

[5] Univ Melbourne, Sch Phys, Ctr Quantum Computat & Commun Technol, Parkville, Vic 3010, Australia

[6] RMIT Univ, Sch Sci, Chem & Quantum Phys Grp, ARC Ctr Excellence Exciton Sci, Melbourne, Vic 3000, Australia

来源：

SCIENTIFIC REPORTS | 2017年 / 7卷

基金：

澳大利亚研究理事会;

关键词：

GENERALIZED-GRADIENT APPROXIMATION; ELECTRON-SPIN; SIESTA METHOD; GROUND-STATE; SEMICONDUCTORS; SPECTRA; ATOMS;

D O I：

10.1038/s41598-017-06296-8

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The s manifold energy levels for phosphorus donors in silicon are important input parameters for the design and modeling of electronic devices on the nanoscale. In this paper we calculate these energy levels from first principles using density functional theory. The wavefunction of the donor electron's ground state is found to have a form that is similar to an atomic s orbital, with an effective Bohr radius of 1.8 nm. The corresponding binding energy of this state is found to be 41 meV, which is in good agreement with the currently accepted value of 45.59 meV. We also calculate the energies of the excited 1s(T-2) and 1s( E) states, finding them to be 32 and 31 meV respectively.

引用

页数：11

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