Investigation on electronic and magnetic properties of (Fe, In) co-doped ZnO

Accepted Manuscript Investigation on electronic and magnetic properties of (Fe, In) co-doped ZnO Zutao Gou, Haiying Yang, Ping Yang PII:

S0925-8388(16)33415-6

DOI:

10.1016/j.jallcom.2016.10.279

Reference:

JALCOM 39448

To appear in:

Journal of Alloys and Compounds

Received Date: 23 August 2016 Accepted Date: 28 October 2016

Please cite this article as: Z. Gou, H. Yang, P. Yang, Investigation on electronic and magnetic properties of (Fe, In) co-doped ZnO, Journal of Alloys and Compounds (2016), doi: 10.1016/j.jallcom.2016.10.279. This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

ACCEPTED MANUSCRIPT

Investigation on electronic and magnetic properties of (Fe, In) co-doped ZnO Zutao Gou1

Haiying Yang 1,2 #

Ping Yang1 ∗

1. Laboratory of Advanced Design, Manufacturing & Reliability for MEMS/NEMS/ODES, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, P.R.China.

La Jolla, California 92093, United States

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2. Materials Science and Engineering Program, University of California at San Diego,

Abstract: Using first principles calculations based on the density functional theory, we investigated the electronic and magnetic properties of (Fe, In) co-doped ZnO. At first, the magnetic state of Fe doped ZnO was calculated and analyzed.

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It was found that Fe doped ZnO was anti-ferromagnetic state without other impurity atoms or other defects. Therefore, In

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atom was considered to made the system transit from anti-ferromagnetic state to the ferromagnetic state. Then, the parameters of electronic structure and the density of states (DOS) were investigated. The results demonstrated that In atom had an important regulatory role in (Fe, In) co-doped ZnO, especially when In atom was away from Fe atoms. Just like Fe doped ZnO, (Fe, In) co-doped ZnO was also spin-polarized and doping Fe and In atoms didn’t affect the supercell

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crystal structure. The magnetic property of (Fe, In) co-doped ZnO came from d-d exchange effect. It was a redundant electron provided by In atom that not only enhanced the electronic conductivity of (Fe, In) co-doped ZnO, but also made

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the system transit from anti-ferromagnetic state to the ferromagnetic state. Keywords: magnetic state; the density of states; crystal structure; extra carriers; electrical conductivity Introduction

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1.

In the 21st century, information technology plays an important role in many fields. The traditional microelectronic devices based on the electronic charge properties have become increasingly mature. In order to achieve higher level of integration, faster processing speed and lower power consumption, more excellent functional devices must be sought and developed [1-27]. It is well known that in addition to electronic charge properties, electronics also have spin properties.

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Co-first author Corresponding address of the corresponding author: Laboratory of Advanced Manufacturing & Reliability for

MEMS/NEMS/OEDS, Jiangsu University, Zhenjiang, 212013, P.R. China E-mail: [email protected] [email protected] 1

ACCEPTED MANUSCRIPT Therefore, spin properties are considered to be injected into semiconductors. In this way, semiconductor electronic devices which have electronic charge properties and spin properties can be manufactured. Diluted magnetic semiconductors (DMS) are considered as promising materials to build novel magneto-electronic and spintronic devices.

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In the past years, DMS have attracted the attention of many researchers. As early as 2000, using the theory of average field Zener model, Dietl et al. predicted that Mn doped ZnO and Mn doped GaN were ferromagnetic at room temperature [1]. The result prompts the study of ZnO dilute magnetic semiconductors.

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As a wide and direct band gap of 3.44eV and a large exciton binding energy (~60meV) at room temperature, ZnO is

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considered as an evergreen multifunctional material using in semiconductor industry [2-4]. At the same time, ZnO-based semiconductor as the parent material of diluted magnetic semiconductors can achieve higher doping concentration. Therefore, ZnO dilute magnetic semiconductors became the focus of attention in this field. There are two tasks in the study of DMS [5]. The first task is to search for DMS with ferromagnetic at room temperature. It is well known that the

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Curie temperature (Tc) of DMS is the major challenge for its commercial application. However, most of DMS haven’t achieved the Tc above room temperature. The other task is to study the origin and exchange manner of ferromagnetic. In recent years, many researchers have studied the 3 d transition metal (such as Mn, Cr, Co, Fe, Ni and so on) doped ZnO

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dilute magnetic semiconductors not only on experiment but also on theory [6-10]. Through preparing Fe doped ZnO

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dilute magnetic semiconductors, Lin Yan et al. found that it was ferromagnetic at room temperature, and the magnetic was the essential attribute of Fe doped ZnO [11]. After studying Fe doped ZnO and (Fe, Cu) co-doped ZnO, Zhang Huawei et al. found they were ferromagnetic at room temperature [12]. Soumahoro et al. prepared different concentration of Fe doped ZnO thin films on the glass surface by the method of pyrolysis [13]. After analyzing, they found that with the increase of Fe doping concentration, spectral intensity of Fe doped ZnO was enhanced, but the magnetic state of Fe doped ZnO was changed from ferromagnetism to anti-ferromagnetism. Up to now, although many researchers have been done, a lot of controversies still exist. As to Fe doped ZnO, some reports indicate that it is ferromagnetic at room

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ACCEPTED MANUSCRIPT temperature [11, 25], while some results suggest that it is anti-ferromagnetic [13, 22]. Therefore, there are many problems need to be studied. In this paper, we analyzed the magnetic state of Fe doped ZnO at first. It was found that Fe doped ZnO was

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anti-ferromagnetic at room temperature. Therefore, in order to make the system transition from anti-ferromagnetic state to the ferromagnetic state, other atoms should be doped into Fe doped ZnO. A lot of researches have shown that Al atom can make dilute magnetic semiconductor transition from anti-ferromagnetic state to the ferromagnetic state [14-16].

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However, the ion radius of Al3+ (0.53Å) is smaller than that of Zn2+ (0.74Å), which may affect the supercell crystal

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structure. Compared with Al element, the ion radius of In3+ (0.8 Å) is closer to 0.74 Å. At the same time, In and Al are the elements of III-chemical group. Therefore, In atom was doped into Fe doped ZnO, and then the electronic and the magnetic properties of (Fe, In) co-doped ZnO were analyzed from First-Principles Calculations. 2.

Theoretical models and calculation methods

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ZnO has a wurtzite structure (P63MC space group) at normal temperature and pressure [17]. The lattice constants are a=b=3.249nm, c=5.205nm, α=β=90°, γ=120°, in which c/a=1.602, smaller than the ideal hexagonal structure [18]. Considering the doping ratio of model close to the experimental value as far as possible, all calculations are based on the

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2×2×2 ZnO supercell. As shown in Fig.1, 2×2×2 supercell structure of ZnO (Zn16O16) is consisted with 16 O atoms and

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16 Zn atoms. In the crystal structure, each O atom and four recent Zn atoms constituted a tetrahedron structure. The calculation was performed with the Cambridge Serial Total Energy Package (CASTEP) program of the Material Studio software, which was based on the density functional theory (DFT) [19]. The generalized gradient approximation (GGA) and PBE functions were used [20]. The spin-polarized parameter was used in the calculations. To ensure a good convergence of the geometry optimization, the cutoff energy was chosen as 400eV after a series of test. To provide sufficient accuracy, the Monkhorst-Pack k-points mesh was chosen as 3×3×2. Before the properties being calculated, the structural optimization calculation was optimized at first. The geometric parameters of optimizing the structure were set

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ACCEPTED MANUSCRIPT as following. The maximum iterations were 500. The maximum force between atoms was lower than 0.03eV/Å. The maximum stress was lower than 0.05GPa. The maximum displacement was lower than 0.001Å. When reaching

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those parameters, geometric structure optimization was completed.

Fig.1 The 2×2×2 supercell structure 3.

Results and discussions

3.1 Magnetic state analysis

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At first, the magnetic state of Fe doped ZnO should be analyzed. Therefore, this chapter set up 2×2×2 Fe doped ZnO supercell, in which two Fe atoms replaced two Zn atoms. Considering different doping position, there are 120 kinds of

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doping models. If the 120 kinds of models are all calculated, it will be a very large calculation process. Qiao Yulong et al. studied Co doped ZnO and found that 120 kinds of models can be reduced to five models [21]. Referencing the results of

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this research, therefore, we only calculated the same five doping models in this chapter, as shown in Fig.1. Number 0 replaced the Fe atom whose position was unchanged. Number 1, 2, 3, 4, and 5 replaced the other Fe atom whose position was changed. In order to clearly show the 5 kinds of doping models, Table 1 was drawn. The total energy under the ferromagnetic state (EFM) and the total energy under anti-ferromagnetic state (EAFM) were calculated. The energy difference of EFM and EAFM was named as ∆E (∆E = E୅୊୑ − E୊୑ ). The value of ∆E can reflect the magnetic state of doping system. When the value of ∆E is greater than zero, doping system is ferromagnetic state. When the value of ∆E is less than zero, doping system is anti-ferromagnetic state. The total energy (EFM and EAFM) and 4

ACCEPTED MANUSCRIPT the energy difference (∆E) of the five models were shown in the Table 2. It is found that all values of ∆E of Fe doped ZnO are less than zero. In other words, Fe doped ZnO is anti-ferromagnetic state. The result is consistent with other researchers’ conclusions [13, 22].

The model number

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Table 1 Five models of Fe doped ZnO The location of Fe atoms replace Zn atoms 0 and 1

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0 and 2

3

0 and 3

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1

4

0 and 4

5

0 and 5

EFM(eV)

EAFM(eV)

△E(eV)

-3.266443×104

-3.266567×104

-1.24

-3.266475×104

-3.266557×104

-0.82

-3.266417×104

-3.266552×104

-1.35

4

-3.266415×104

-3.266548×104

-1.33

5

-3.266416×104

-3.266551×104

-1.35

1 2

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3

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The model number

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Table 2 The total energy of the five models

To clearly show the relationship between energy and different doping models, energy curve was drawn, shown in Fig.2. From Fig.2 (a), it can be found that the value of E୊୑ is less than that of EAFM. In other words, Fe doped ZnO is anti-ferromagnetic state without other impurity atoms or other defects. In order to achieve commercial application, as we 5

ACCEPTED MANUSCRIPT all know, diluted magnetic semiconductors (DMS) must have a ferromagnetic state at room temperature. Therefore, other atoms should be doped into Fe doped ZnO to make the system transit from anti-ferromagnetic state to the ferromagnetic state. Firstly, the model which is easy to be transited from anti-ferromagnetic state to the ferromagnetic state should be

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found. From Fig.2 (b), it can be found that the absolute value of ∆E of model 2 is less than that of the other four models. At the same time, the value of E୊୑ of model 2 is obviously less than that of other four models, shown in Fig.2 (a).

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Therefore, model 2 is the easiest one to be transited from anti-ferromagnetic state to the ferromagnetic state.

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Fig.2 (a) The curve of EFM and EAFM; (b) the curve of ∆E

Through the above analysis, the easiest model to be transited from anti-ferromagnetic state to the ferromagnetic state

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has been found. Then, a In atom was considered to be doped into model 2. Shown in Fig.3, the model of (Fe, In) co-doped ZnO was given. Number 1 and number 2 were respectively reflected two different doping locations of In atom. Considering this two different doping locations, two models were established, model A and model B. In atom was close to the two Fe atoms in the model A, while In atom stayed away the two Fe atoms in the model B. Therefore, we could not only invest the influence of In atom, but also the way how to affect.

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Fig.3 (Fe, In) co-doped ZnO

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After being calculated, the values of ∆E of the two models are -237.2meV and 29.7meV, respectively. Therefore, the absolute value of ∆E of (Fe, In) co-doped ZnO is clearly lower than that of Fe doped ZnO. The result shows that In atom has an important regulatory role in (Fe, In) co-doped ZnO. The value of ∆E of model B is greater than zero, so model B is ferromagnetic state. According to Heisenberg model of the mean field approximation, the value of ∆E of

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model B is greater than 26meV, which is the critical value when a system has a ferromagnetic at room temperature [23]. Therefore, model B has a ferromagnetic at room temperature. Therefore, (Fe, In) co-doped ZnO can achieve commercial application.

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3.2 Structure optimization

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The lattice constants of ZnO with stable hexagonal WZ structure in P63mc space group are a=b=3.249 Å and c=5.202 [5]. Before calculating the properties of (Fe, In) co-doped ZnO, the structures of pure ZnO and (Fe, In) co-doped ZnO were optimized. Then their lattice constants were shown in table 3. It can be found that their lattice constants match well with other experimental value [24]. The lattice constants of (Fe, In) co-doped ZnO are larger than that of pure ZnO, but this change is not very big. Those changes mainly come from that the ion radius of In3+ (0.8 Å) and Fe2+ (0.76 Å) are bigger than that of Zn2+ (0.74 Å). Base on above discussions, it is obvious that doping Fe and In atoms into 2×2×2 ZnO supercell doesn’t affect the supercell crystal structure.

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ACCEPTED MANUSCRIPT Table 3 Lattice constants Experimental value [24]

Pure ZnO

Model A

Model B

a/nm

0.3249

0.3274

0.3381

0.3321

c/nm

0.5206

0.5300

0.5394

0.5389

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Lattice constant

3.3 Electronic structure and magnetic property

Through the above analysis, In atom has an important regulatory role in (Fe, In) co-doped ZnO, especially when In

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atom is away from Fe atoms. In this section, the electronic structure and magnetic property of (Fe, In) co-doped ZnO will

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be analyzed. The magnetic property of (Fe, In) co-doped ZnO may come from the two way. One way is electronic interaction of In-2p and Fe-3d, and the other way is In atom providing a redundant electron. The total spin density of states (DOS) of Fe doped ZnO and the total spin DOS of (Fe, In) co-doped ZnO were shown in Fig 4, respectively. The Fermi level was specified to be zero in this paper. It is observed that unlike pure ZnO, each total DOS between spin up

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and spin down of them is asymmetrical near the Fermi level. The asymmetry indicates that Fe doped ZnO and (Fe, In) co-doped ZnO are spin-polarized. As shown in Fig.4 (a), while the spin-up density of states near the Fermi level is zero, the Fermi level passes through the spin-down density of states. Those results suggest that Fe doped ZnO has

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Semi-metallic behavior. In Fig.4 (b), we can see that the spin-up density of states near the Fermi level is not zero any

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more, which indicates that (Fe, In) co-doped ZnO hasn’t Semi-metallic behavior. As to (Fe, In) co-doped ZnO, there are more electrons near the Femi level, which indicates that the carrier concentration is increased. Therefore, it is obvious that the electronic conductivity of (Fe, In) co-doped ZnO is enhanced because of In atom. For (Fe, In) co-doped ZnO, the partial DOS was shown in Fig.5. It is observed that the partial DOS of Fe-3d is asymmetrical near the Fermi level, while the partial DOS of In-2p and O-2p are nearly symmetrical near the Fermi level. This indicates that the magnetic moment of (Fe, In) co-doped ZnO mainly comes from Fe-3d. Fig.5 (a) and (c) show that Fe-3d and In-2p doesn’t appear any hybrid peaks. However, the two Fe atoms appear hybrid peak. Therefore, the 8

ACCEPTED MANUSCRIPT magnetic property of (Fe, In) co-doped ZnO comes from d-d exchange effect. However, d-d exchange effect is in local area, so extra carriers should be introduced into the system to transmit it. In atom provides a redundant electron, which not only enhances the electronic conductivity of (Fe, In) co-doped ZnO, but also make the system transit from

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anti-ferromagnetic state to the ferromagnetic state.

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Fig.4 (a) Total spin DOS of Fe doped ZnO; (b) Total spin DOS of (Fe, In) co-doped ZnO.

Fig.5 (a) The partial DOS of Fe-3d; (b) the partial DOS of O-2p; (c) The partial DOS of In-2p 9

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Conclusions In conclusion, we have invested the electronic structure and magnetic property of (Fe, In) co-doped ZnO in this

paper. At first, the magnetic state of Fe doped ZnO was analyzed and the result showed that Fe doped ZnO was

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anti-ferromagnetic state. Therefore, In atom was considered to made the system transit from anti-ferromagnetic state to the ferromagnetic state. After analyzing, it was found that In atom had an important regulatory role in (Fe, In) co-doped ZnO, especially when In atom was away from Fe atoms. Just like Fe doped ZnO, (Fe, In) co-doped ZnO was also

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spin-polarized and doping Fe and In atoms didn’t affect the supercell crystal structure. The magnetic property of (Fe, In)

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co-doped ZnO came from d-d exchange effect. It was a redundant electron provided by In atom that not only enhanced the electronic conductivity of (Fe, In) co-doped ZnO, but also made the system transit from anti-ferromagnetic state to the ferromagnetic state. Acknowledgments

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The authors would like to acknowledge the support of National Natural Science Foundation of China(51575246, 61076098), the support of Six talent peaks project in Jiangsu Province(JXQC-006), the support of A Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions, the support of China Postdoctoral

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Science Special Foundation (2014T70476), Innovative Science Foundation for Graduate Students of Jiangsu Province

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Author information

Ping Yang is currently a professor in Jiangsu University in China, also is currently an editorial Member of Microsystem Technologies, an editorial Member of International Journal of Materials and Product Technology Associate

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Editor in Chief of International Journal of Materials and Structural Integrity a director of China Precision Machine Society and a senior member of Chinese Institute of Electronics. He received his Ph.D in mechanical engineering from

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Huazhong University of Science & Technology (HUST) in 2001. He engaged in sciences research in Concordia University. His research interests focus on the theoretical aspect and CAD for the purposes of design and control. He has

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authored over 170 professional and scholarly publications in famous international journal in the very specialized field of the theoretical aspect and micro/nano-mechanical system for the purposes of design and control. E-mail:

[email protected]

[email protected]

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Tel: +86-511-88790779

ACCEPTED MANUSCRIPT Highlights ●We perform a numerical evaluation on electronic and magnetic properties of (Fe, In) co-doped ZnO ●We investigated the parameters of electronic structure and the density of states (DOS) of (Fe, In) co-doped ZnO

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●We detected Fe doped ZnO was anti-ferromagnetic state without other impurity atoms or other defects

●We detected that In atom had an important regulatory role in (Fe, In) co-doped ZnO ●We detected magnetic property of (Fe, In) co-doped ZnO came from d-d exchange effect

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●In atom can enhance electronic conductivity of (Fe, In) co-doped ZnO

●In atom can make the system transit from anti-ferromagnetic state to the

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ferromagnetic state.

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●It implies a potential method for design magnetic devices.