Effect of Fe Doping and O Vacancies on the Magnetic Properties of Rutile TiO2

Xia, Danyang; Hou, Qingyu; Guan, Yuqin

doi:10.1007/s10948-019-5129-x

Cited by 9 publications

(2 citation statements)

References 23 publications

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“…These intentionally introduced point defects are well-known to create local structural distortions and in-gap electronic states, − which may significantly modify the electronic, magnetic, and/or optical properties of host materials. In the case of the TiO 2 compound, the introduction of TM dopants has been reported to enhance photocatalytic, − electrocatalytic, , or ferromagnetic − properties but also to alter the irreversible anatase-to-rutile phase transition …”

Section: Introductionmentioning

confidence: 99%

Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

2021

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Here, we report a theoretical investigation devoted to the ab initio determination of the redox potentials E(D n+ /D n+1 ) of a dopant D in a given host lattice. The knowledge of these potentials is of capital importance to anticipate its attainable oxidation states (versus the synthesis conditions).Hereafter the host lattice has been selected to be the well-known rutile TiO2 compound due to its interest for many applications, the simplicity of its crystal structure and the large number of already collected data. Dopants are 3d transition metals (i.e., V, Mn, Fe, Ni and Cu) substituting titanium atoms. First-principles methods combined to the SCAN functional were used to determine the electronic properties of doped materials considering the supercell approach. The stability of point defects (intrinsic and extrinsic) at different charge states are discussed based on the estimation of their defect formation enthalpies, and the associated charge transition levels are calculated and positioned in the gap of the un-doped material.

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Section: Introductionmentioning

confidence: 99%

Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

2021

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“…Up to now, more and more reports illuminate that defects are key factors for inducing FM in DMSs. [42][43][44] Some reports even observed the RT FM in non-magnetic-impurity-doped, and un-doped oxides, namely "d 0 ferromagnetism". [45][46][47][48][49][50][51] As this, the suspicion that FM is caused by a secondary phase can be avoided.…”

Section: Homogeneous Magnetic Oxide Semiconductors 21 Dopingmentioning

confidence: 99%

Homogeneous and inhomogeneous magnetic oxide semiconductors*

2019

Chinese Phys. B

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Magnetic oxide semiconductors are significant spintronics materials. In this article, we review recent advances for homogeneous and inhomogeneous magnetic oxide semiconductors. In the homogeneous magnetic oxide semiconductors, we focus on the various doping techniques including choosing different transition metals, codoping, non-magnetic doping, and even un-doping to realize homogeneous substitution and the clear magnetic origin. And the enhancement of the ferromagnetism is achieved by nanodot arrays engineering, which is accompanied by the tunable optical properties. In the inhomogeneous magnetic oxide semiconductors, we review some heterostructures and their magnetic and transport properties, especially magnetoresistance, which are dramatically modulated by electric field in the constructed devices. And the related mechanisms are discussed in details. Finally, we provide an overview and possible potential applications of magnetic oxide semiconductors.

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The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer

Cui

et al. 2021

Int J of Quantum Chemistry

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Two-dimensional (2D) MXene materials have attracted much attention in recent years because of their excellent properties. In this paper, we theoretically investigated the quantum capacitance, electronic and optical properties of pristine Sc 2 CF 2 and the vacancy-doping Sc 2 CF 2 monolayers by first principles calculations. Pristine Sc 2 CF 2 is the most stable structure among the four investigated systems according to the analysis of binding energy, and the introduction of vacancy does not improve the stability of the system. The introduction of vacancy produced the defect energy levels, which pass through the Fermi energy level and result in the semiconductormetal transition. For Pristine Sc 2 CF 2 , the introduction of V Sc results in the strong magnetism with 1.0 μ B , which is mainly from the contribution of C-p z , Sc-d z2 , Sc-d xz states. The analysis of optical properties indicates that the introduction of the vacancy not only makes the system more sensitive to the infrared light, but also improves the reflectivity, especially in the infrared region. The introduction of vacancy improves the C diff of the systems at 0 V, and drastically increases the maximum C int of the vacancy-doping systems. Charge transfer is further explored. K E Y W O R D S electronic properties, first-principle calculations, optical properties, Sc 2 CF 2 MXene, vacancy defect 1 | INTRODUCTION With the rapid development of science and technology, the discovery of new functional materials plays an increasingly prominent role in scientific research [1]. Two-dimensional materials have attracted more and more attention because of their different characteristics from other materials [2]. Compared with other materials, 2D materials have superior electronic structure and physical properties [3]. 2D materials are proposed with the successful separation of graphene in 2004 [4, 5]. Some other 2D materials were later discovered, such as transition metal dichalcogenides (TMDs) [6] and layered double hydroxides (LDHs) [7]. The excellent properties of these materials make them show potential applications in energy storage [8], adsorption [9], catalysis [10,11], photoelectricity [12] and so on. However, there are some shortcomings in the practical application of these materials. Monolayer graphene has high carrier mobility, large specific surface area, excellent mechanical strength [13], but the characteristics of zero bandgap of graphene hinders its applications in nanoelectronics and optoelectronic devices [14]. Although MoS 2 (TMDs) has good semiconductor properties, the low carrier mobility cannot meet the requirements of high-speed electronic devices [15]. Therefore, it is necessary to design or find other materials with excellent properties to satisfy the requirement of electronic devices.MXene, a new large family of 2D materials, was exfoliated from ternary layered transition metal carbides and nitrides MAX (M n + 1 AX n , n = 1-3) phases by etching the intercalated "A" layers, where M represents a transition metal, X is a carbon or nitroge...

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Effect of Fe Doping and O Vacancies on the Magnetic Properties of Rutile TiO2

Cited by 9 publications

References 23 publications

Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

Homogeneous and inhomogeneous magnetic oxide semiconductors*

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer

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Effect of Fe Doping and O Vacancies on the Magnetic Properties of Rutile TiO2

Cited by 9 publications

References 23 publications

Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

Homogeneous and inhomogeneous magnetic oxide semiconductors*

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc2CF2 monolayer

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The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer