Study on electronic structure and optical property of Silicon doped with transition metal by First principles

被引：0

作者：

Yu Jie ^{[1
]}

Chen Jing-Chao ^{[1
]}

Pan Yong ^{[2
]}

Chen Rong ^{[1
]}

机构：

[1] Kunming Univ Sci & Technol, KMUST Fac Mat Sci & Engn, Key Lab Adv Mat Rare&Precious & Nonferrous Met, Minist Educ, Kunming 650093, Peoples R China

[2] Kuming Inst Precious Met, Kunming 650021, Peoples R China

来源：

HIGH PERFORMANCE STRUCTURES AND MATERIALS ENGINEERING, PTS 1 AND 2 | 2011年 / 217-218卷

关键词：

first-principles; lattice parameter; electronic structure; optical property;

D O I：

10.4028/www.scientific.net/AMR.217-218.930

中图分类号：

TH [机械、仪表工业];

学科分类号：

0802 ;

摘要：

The First-principles based on plane-wave pseudo-potentials methods was applied to investigate the lattice parameter, electronic structure and optical property of pure Si doped with transition metal. The calculation result show that the lattice parameter decrease for Si doped with Cr and therefore the more stable structure, Si doped with Sc, Ti, V have opposite trend. Hybrid and electron transfer display intensely for Si doped with Cr from that with Sc, Ti, V. the absorption peak is located at the region of 2.42eV-2.80eV and the absorption coefficient increase intensely for doped Cr system.

引用

收藏

页码：930 / +

页数：2

相关论文

共 25 条

[1] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[2] Transition metals in photovoltaic-grade ingot-cast multicrystalline silicon: Assessing the role of impurities in silicon nitride crucible lining material [J].

Buonassisi, T ;

Istratov, AA ;

Pickett, MD ;

Rakotoniaina, JP ;

Breitenstein, O ;

Marcus, MA ;

Heald, SM ;

Weber, ER .

JOURNAL OF CRYSTAL GROWTH, 2006, 287 (02) :402-407

[3] Applications of synchrotron radiation X-ray techniques on the analysis of the behavior of transition metals in solar cells and single-crystalline silicon with extended defects [J].

Buonassisi, T ;

Heuer, M ;

Vyvenko, OF ;

Istratov, AA ;

Weber, ER ;

Cai, Z ;

Lai, B ;

Ciszek, TF ;

Schindler, R .

PHYSICA B-CONDENSED MATTER, 2003, 340 :1137-1141

[4] High-resolution mapping of the energy conversion efficiency of solar cells and silicon photodiodes in photovoltaic mode [J].

Cemine, Vernon Julius ;

Sarmiento, Raymund ;

Blanca, Carlo Mar .

OPTICS COMMUNICATIONS, 2008, 281 (22) :5580-5587

[5] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[6]

Clark S J, 2002, J PHYS CONDENS MAT, V14

[7] Misfit dislocations generated during non-ideal boron and phosphorus diffusion and their effect on high-efficiency silicon solar cells [J].

Cousins, PJ ;

Cotter, JE .

Conference Record of the Thirty-First IEEE Photovoltaic Specialists Conference - 2005, 2005, :1047-1050

[8] Effect of texturing and surface preparation on lifetime and cell performance in heterojunction silicon solar cells [J].

Edwards, Matthew ;

Bowden, Stuart ;

Das, Ujjwal ;

Burrows, Michael .

SOLAR ENERGY MATERIALS AND SOLAR CELLS, 2008, 92 (11) :1373-1377

[9]

Graetzel M, 2008, SOLAR CELLS B JPN SO, V51, P3

[10]

Guha S., 2010, PROGR PHOTOVOLTAICS, V8, P171