CrI3 monolayer: magnetic and electronic behaviors under biaxial strain and external electric field—a first principle study

Safi, Abdul Lahil; Ahmed, Md. A.

doi:10.1140/epjb/s10051-022-00314-z

Cited by 11 publications

(5 citation statements)

References 27 publications

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“…It is confirmed that mechanical strain can alter both sign and magnitude of exchange interaction, whereas electric field only effect their magnitude of CrI 3 structure [97,147]. The results indicate that electric field enhances both NN (nearest neighbour) and NNN interaction, also MAE increases (more negative).…”

Section: Modification Of Magnetic Propertiesmentioning

confidence: 59%

“…Recently it is revealed that band gaps in both spin channel of CrI 3 monolayer are not effected drastically by external electric field upto 0.9 V Å −1 and 0.7 V Å −1 for E up g and E down g respectively. However both E up g and E down g reduce to zero and 0.55 eV near 1 V Å −1 strength of external electric field implying a phase transition to half metal state [97].…”

Section: Ti-based Trihalidesmentioning

confidence: 94%

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Theoretical studies on electronic, magnetic and optical properties of two dimensional transition metal trihalides

Basak

Ghosh

Chowdhury

et al. 2023

J. Phys.: Condens. Matter

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Two dimensional (2D) metallic trihalides have drawn attention over the years due to their in-trinsic ferromagnetism and associated large anisotropy at nanoscale. The interaction involved inthese layered structure are of van der Waals (vdW) types which are important for exfoliation todifferent thin samples. This enables one to compare the journey of physical properties from bulkstructures to monolayer counterpart. In this topical review, the modulation of electronic, magneticand optical properties by strain engineering, alloying, doping, defect engineering etc. have beendiscussed extensively. The results obtained by first principle density functional theory (DFT) cal-culations are verified by recent experimental observations. The relevant experimental synthesis ofdifferent morphological metallic trihalides are highlighted. The feasibility of such routes may indi-cate other possible heterostructures. Apart from spintronics based applications, metallic trihalidesare potential candidates in sensing and data storage. Moreover, high thermoelectric figure of meritof chromium trihalides at higher temperatures leads to the possibility of multi-purpose applications.We hope this review will give important directions to further research in metallic trihalide systemshaving tunable band gap with reduced dimensionalities.

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Section: Modification Of Magnetic Propertiesmentioning

confidence: 59%

Section: Ti-based Trihalidesmentioning

confidence: 94%

Theoretical studies on electronic, magnetic and optical properties of two dimensional transition metal trihalides

Basak

Ghosh

Chowdhury

et al. 2023

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

show abstract

“…4,5 This limits their use in commercial applications. Hence, numerous efforts have been made to improve their magnetic properties, including doping, [6][7][8] defect, [9][10][11] strain engineering, [12][13][14][15][16] adsorption 17 etc. In fact, substitutional doping by 3d transtion metal (TM) or nonmagnetic atoms is found to be an effective tool to alter or modify the electronic and magnetic properties and thereby, inducing intrinsic magnetism in these materials.…”

mentioning

confidence: 99%

Influence of Mo Doping on Electronic and Magnetic Properties of Monolayer CrX₃: A First-Principles Study

Safi

Chakraborty²,

Ahmed³

et al. 2023

ECS J. Solid State Sci. Technol.

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In recent years two-dimensional (2D) materials with intrinsic magnetism have drawn intense research interest due to their potential application in spintronic devices. Among them, chromium trihalide family has received much attention due to the exhibition of wide range of electronic and magnetic properties. Aiming to improve their spintronic properties, we have investigated the electronic and magnetic properties of monolayer (ML) Mo-doped CrX3 (X = Cl, Br and I) using density functional theory (DFT) + Hubbard U approach. Our results show that substitution of Mo atom at the Cr site is energetically favorable. Magnetic ground state of all the members is found to be ferromagnetic which undergoes a transition to antiferromagnetic state by applying both the compressive as well as the tensile strain. All the members of ML CrX3 show magneto-crystalline anisotropy energy favoring an out-of-plane easy axis of magnetization. Our calculations further reveal that all three compounds exhibit semiconducting properties with reduced band gap compared to the ML CrX3 family. This property can make them useful in spintronic applications

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“…18,19 Previous studies have shown that it is easier to deform 2D materials compared to their bulk form and strain can be used as an effective tool to tune the band gap, magnetic as well as optical properties. [20][21][22][23][24][25][26][27][28][29] Therefore, studies of strain effects on 2D materials is very important in the perspective of engineering applications. For example, under an in-plane compressive strain of −5.7%, ML CrI 3 undergoes a magnetic phase transition from out-of-plane FM to the in-plane AFM phase.…”

mentioning

confidence: 99%

Strain Tunable Electronic Band Structure and Magnetic Anisotropy of CrI₃ Bilayer

Safi¹,

Chakraborty²,

Ahmed³

et al. 2022

ECS J. Solid State Sci. Technol.

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Bilayer (BL) CrI3 attracts major attention among two dimensional (2D) materials due to the exhibition of unique interlayer antiferromagnetic ordering in contrast to other atomically thin films exhibiting long-range ferromagnetic ordering. It is believed that the high temperature monoclinic AB′ stacking plays the key role to induce unusual antiferromagnetic interlayer coupling in BL CrI3. The magnetic states of this system can be effectively controlled by external perturbations like magnetic field, electric field, carrier doping, strain etc. So, it is expected that strain effects can show a distinct behavior in the magnetic transition in BL CrI3. Here, we have studied the electronic and magnetic properties of BL CrI3 under in-plane biaxial and out-of-plane vertical strain from compression to stretch through density functional theory calculations. A compressive biaxial strain around −2.5 % can induce a transition from AFM to FM magnetic ground state which continues upto −6 % strain. Beyond this point, a second transition from FM to AFM1 state occurs. Detailed analysis of electronic structure indicates a strain induced direct to indirect band gap transition. Magnetic anisotropy energy (MAE) calculations show an out-of-plane easy axis for pristine CrI3 BL and this feature remains unchanged in the entire range of applied strain. It is also found that most of the perpendicular magnetic anisotropy contribution comes from the iodine atoms. Large MAE found in BL CrI3 may find useful applications in high density data storage devices.

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CrI3 monolayer: magnetic and electronic behaviors under biaxial strain and external electric field—a first principle study

Cited by 11 publications

References 27 publications

Theoretical studies on electronic, magnetic and optical properties of two dimensional transition metal trihalides

Theoretical studies on electronic, magnetic and optical properties of two dimensional transition metal trihalides

Influence of Mo Doping on Electronic and Magnetic Properties of Monolayer CrX₃: A First-Principles Study

Strain Tunable Electronic Band Structure and Magnetic Anisotropy of CrI₃ Bilayer

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CrI3 monolayer: magnetic and electronic behaviors under biaxial strain and external electric field—a first principle study

Cited by 11 publications

References 27 publications

Theoretical studies on electronic, magnetic and optical properties of two dimensional transition metal trihalides

Theoretical studies on electronic, magnetic and optical properties of two dimensional transition metal trihalides

Influence of Mo Doping on Electronic and Magnetic Properties of Monolayer CrX3: A First-Principles Study

Strain Tunable Electronic Band Structure and Magnetic Anisotropy of CrI3 Bilayer

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Influence of Mo Doping on Electronic and Magnetic Properties of Monolayer CrX₃: A First-Principles Study

Strain Tunable Electronic Band Structure and Magnetic Anisotropy of CrI₃ Bilayer