First-principles calculations of electronic and optical properties of F, C-codoped cubic HfO2

被引：9

作者：

Zhang, Yu-Fen ^{[1
]}

Ren, Hao ^{[1
]}

Hou, Zhi-Tao ^{[2
]}

机构：

[1] Univ Jinan, Sch Chem & Chem Engn, Jinan 250022, Peoples R China

[2] Shandong Univ, Cooperat Dev Dept, Jinan 250100, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2015年 / 375卷

基金：

中国国家自然科学基金;

关键词：

DFT; Electronic and optical properties; Codoping; Cubic HfO2; ATOMIC LAYER DEPOSITION; GATE DIELECTRICS; THIN-FILMS; OXIDE; TRANSISTORS; HAFNIA;

D O I：

10.1016/j.jmmm.2014.09.043

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First principles calculations based on OFT I U were performed on electronic and optical properties of F, C-codoped cubic HfO2. The calculations show that strong 2p-2p/5d admixtures result in half-metallic ferromagnetism behaviors of F, C-codoped cubic HfO2. Both the direct 2p-2p interaction and the indirect 2p-5d/2p-2p coupling interactions can be expected to contribute to the long-range magnetic coupling. Meanwhile, F and C codoping induces obvious increase of refractive index and new steep absorption peaks at lower energy region similar to 2.8 eV, which can be used for photoabsorption applications. (C) 2014 Elsevier BM. All rights reserved

引用

页码：61 / 64

页数：4

共 36 条

[1] Room-temperature ferromagnetism in Cu-doped ZnO thin films [J].

Buchholz, DB ;

Chang, RPH ;

Song, JH ;

Ketterson, JB .

APPLIED PHYSICS LETTERS, 2005, 87 (08)

[2] Electron doping and magnetic moment formation in N- and C-doped MgO [J].

Droghetti, A. ;

Sanvito, S. .

APPLIED PHYSICS LETTERS, 2009, 94 (25)

[3] Possible path to a new class of ferromagnetic and half-metallic ferromagnetic materials [J].

Elfimov, IS ;

Yunoki, S ;

Sawatzky, GA .

PHYSICAL REVIEW LETTERS, 2002, 89 (21)

[4] Electronic and atomistic structures of clean and reduced ceria surfaces [J].

Fabris, S ;

Vicario, G ;

Balducci, G ;

de Gironcoli, S ;

Baroni, S .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (48) :22860-22867

[5] Stabilization of cubic structure in Mn-doped hafnia [J].

Gao, Ling ;

Zhou, Lian ;

Feng, Jianqing ;

Bai, Lifeng ;

Li, Chengshan ;

Liu, Zhongyuan ;

Soubeyroux, Jean-Louis ;

Lu, Yafeng .

CERAMICS INTERNATIONAL, 2012, 38 (03) :2305-2311

[6] HfI2-BASED REFRACTORY CONMPOUNDS AND SOLID SOLUTIONS: 2. KINETICS AND MECHANISM OF COMPOUND FORMATION IN THE SYSTEMS HfO2-M2O3 (MO). [J].

Glushkova, V.B. ;

Krzhizhanovskaya, V.A. .

Ceramics International, 1985, 11 (03) :80-90

[7] Evidences of oxygen-mediated resistive-switching mechanism in TiN\HfO2\Pt cells [J].

Goux, L. ;

Czarnecki, P. ;

Chen, Y. Y. ;

Pantisano, L. ;

Wang, X. P. ;

Degraeve, R. ;

Govoreanu, B. ;

Jurczak, M. ;

Wouters, D. J. ;

Altimime, L. .

APPLIED PHYSICS LETTERS, 2010, 97 (24)

[8] Structural and optical properties of nitrogen-incorporated HfO2 gate dielectrics deposited by reactive sputtering [J].

He, G. ;

Fang, Q. ;

Li, G. H. ;

Zhang, J. P. ;

Zhang, L. D. .

APPLIED SURFACE SCIENCE, 2007, 253 (20) :8483-8488

[9] Optical and electrical properties of plasma-oxidation derived HfO2 gate dielectric films [J].

He, G. ;

Zhu, L. Q. ;

Liu, M. ;

Fang, Q. ;

Zhang, L. D. .

APPLIED SURFACE SCIENCE, 2007, 253 (07) :3413-3418

[10] Room-temperature ferromagnetism observed in undoped semiconducting and insulating oxide thin films [J].

Hong, NH ;

Sakai, J ;

Poirot, N ;

Brizé, V .

PHYSICAL REVIEW B, 2006, 73 (13)

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