Energetics of hydrogen in amorphous silicon: An ab initio study

被引：55

作者：

Tuttle, B ^{[1
]}

Adams, JB

机构：

[1] Univ Illinois, Dept Phys, Mat Res Lab, Urbana, IL 61801 USA

[2] Univ Illinois, Beckman Inst, Urbana, IL 61801 USA

[3] Arizona State Univ, Dept Chem Bio & Mat Engn, Tempe, AZ 85287 USA

来源：

PHYSICAL REVIEW B | 1998年 / 57卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.57.12859

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using ab initio density-functional calculations, we investigate the energetics of hydrogen in amorphous silicon. We compare a hydrogen atom at a silicon bond center site in a-Si to one in c-Si. In addition, we identify the energetics of the dominant traps for H in a-Si. The present calculations are used to elucidate many experiments and concepts regarding hydrogen in amorphous silicon including the role of Il in equilibrium electronic defect formation.

引用

页码：12859 / 12868

页数：10

共 57 条

[1] DENSITY OF STATES IN GAP OF TETRAHEDRALLY BONDED AMORPHOUS-SEMICONDUCTORS [J].

ADLER, D .

PHYSICAL REVIEW LETTERS, 1978, 41 (25) :1755-1758

[2] Mechanism for hydrogen diffusion in amorphous silicon [J].

Biswas, R ;

Li, QM ;

Pan, BC ;

Yoon, Y .

PHYSICAL REVIEW B, 1998, 57 (04) :2253-2256

[3] ELECTRONIC-STRUCTURE OF DANGLING AND FLOATING BONDS IN AMORPHOUS-SILICON [J].

BISWAS, R ;

WANG, CZ ;

CHAN, CT ;

HO, KM ;

SOUKOULIS, CM .

PHYSICAL REVIEW LETTERS, 1989, 63 (14) :1491-1494

[4] STRUCTURE OF HYDROGENATED AMORPHOUS-SILICON FROM ABINITIO MOLECULAR-DYNAMICS [J].

BUDA, F ;

CHIAROTTI, GL ;

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW B, 1991, 44 (11) :5908-5911

[5] H-1-NMR IN ALPHA-SI [J].

CARLOS, WE ;

TAYLOR, PC .

PHYSICAL REVIEW B, 1982, 26 (07) :3605-3616

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

CEPERLEY, DM ;

ALDER, BJ .

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

[7] SPECIAL POINTS IN BRILLOUIN ZONE [J].

CHADI, DJ ;

COHEN, ML .

PHYSICAL REVIEW B, 1973, 8 (12) :5747-5753

[8] OBSERVATION BY INFRARED TRANSMISSION SPECTROSCOPY AND INFRARED ELLIPSOMETRY OF A NEW HYDROGEN-BOND DURING LIGHT-SOAKING OF A-SI-H [J].

DARWICH, R ;

CABARROCAS, PRI ;

VALLON, S ;

OSSIKOVSKI, R ;

MORIN, P ;

ZELLAMA, K .

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1995, 72 (03) :363-372

[9] HYDROGEN AND DEFECTS IN 1ST-PRINCIPLES MOLECULAR-DYNAMICS-MODELED A-SI-H [J].

FEDDERS, PA ;

DRABOLD, DA .

PHYSICAL REVIEW B, 1993, 47 (20) :13277-13282

[10] DEFECT STATES AT FLOATING AND DANGLING BONDS IN AMORPHOUS SI [J].

FEDDERS, PA ;

CARLSSON, AE .

PHYSICAL REVIEW B, 1988, 37 (14) :8506-8508

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