Structure and gap of low-x (Ga1-xInx)2O3 alloys

被引：9

作者：

Maccioni, M. B. ^{[1
,2
]}

Ricci, F. ^{[1
,2
]}

Fiorentini, V. ^{[1
,2
]}

机构：

[1] Univ Cagliari, CNR IOM, Cittadella Univ, I-09042 Monserrato, CA, Italy

[2] Univ Cagliari, Dept Phys, I-09042 Monserrato, CA, Italy

来源：

5TH YOUNG RESEARCHER MEETING | 2014年 / 566卷

关键词：

D O I：

10.1088/1742-6596/566/1/012016

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study the electronic and local structural properties of pure and In-substituted beta-Ga2O3 using density functional theory. Our main result is that the structural energetics of In in Ga2O3 causes most sites to be essentially inaccessible to In substitution, thus limiting the maximum In content to somewhere between 12 and 25 % in this phase. We also find that the band gap variation with doping is essentially due to "chemical pressure", i.e. volume variations with doping.

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共 10 条

[1] Impurity-vacancy complexes and ferromagnetism in doped sesquioxides [J].

Alippi, Paola ;

Cesaria, Maura ;

Fiorentini, Vincenzo .

PHYSICAL REVIEW B, 2014, 89 (13)

[2]

Edwards D F, 1998, HDB OPTICAL CONSTANT, V753

[3] SEMIEMPIRICAL SELF-ENERGY CORRECTIONS TO LDA BANDS OF SEMICONDUCTORS, AND A SCALING LAW FOR THE SCISSOR OPERATOR [J].

FIORENTINI, V ;

BALDERESCHI, A .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, 4 (27) :5967-5976

[4] SEMICONDUCTOR BAND STRUCTURES AT ZERO PRESSURE [J].

FIORENTINI, V .

PHYSICAL REVIEW B, 1992, 46 (04) :2086-2091

[5] CRYSTAL STRUCTURE OF BETA-GA2O3 [J].

GELLER, S .

JOURNAL OF CHEMICAL PHYSICS, 1960, 33 (03) :676-684

[6] First-principles study of the structural, electronic, and optical properties of Ga2O3 in its monoclinic and hexagonal phases [J].

He, Haiying ;

Orlando, Roberto ;

Blanco, Miguel A. ;

Pandey, Ravindra ;

Amzallag, Emilie ;

Baraille, Isabelle ;

Rerat, Michel .

PHYSICAL REVIEW B, 2006, 74 (19)

[7] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[8]

Ricci F, 2014, IN PRESS

[9] OPTICAL ABSORPTION AND PHOTOCONDUCTIVITY IN BAND EDGE OF BETA-GA2O3 [J].

TIPPINS, HH .

PHYSICAL REVIEW, 1965, 140 (1A) :A316-&

[10] Wide bandgap engineering of (GaIn)2O3 films [J].

Zhang, Fabi ;

Saito, Katsuhiko ;

Tanaka, Tooru ;

Nishio, Mitsuhiro ;

Guo, Qixin .

SOLID STATE COMMUNICATIONS, 2014, 186 :28-31