First-principles calculations of electronic and optical properties of Mn-doped cubic HfO2

被引：16

作者：

Zhang, Yu-Fen ^{[1
]}

Ren, Hao ^{[1
]}

Hou, Zhi-Tao ^{[2
]}

Wang, Cheng ^{[1
]}

Zhao, Shuai ^{[1
]}

机构：

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

[2] Shandong Univ, Jinan 250100, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2014年 / 609卷

关键词：

DFT; Electronic and optical properties; Mn doping; Cubic HfO2; ATOMIC LAYER DEPOSITION; GATE DIELECTRICS; PHASE-TRANSITION; THIN-FILMS; HAFNIA; SEMICONDUCTOR; TRANSISTORS; SURFACES; OXIDES; CEO2;

D O I：

10.1016/j.jallcom.2014.04.150

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

First-principles calculations based on DFT + U were performed on electronic and optical properties of Mn-doped cubic HfO2. When Hf is replaced by Mn in cubic HfO2, a band gap (E-g) reduction is observed and an obvious increase at the top of valence band make the width of valence band broader by similar to 7%. In the majority spin, the states near the Fermi level are attributed to Mn 3d states with a strong admixture of O 2p states, which results in a half-metallic ferromagnetism (HMF) behavior of the system and may be the reason to cause the band gap reduction. By Mn doping, it is found an obvious increase of refractive index, and also a new steep absorption peaks at lower energy region similar to 2.8 eV, which can be used for photo absorption applications. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：107 / 110

页数：4