Tunable electronic and magnetic properties of MoSi2N4 monolayer via vacancy defects, atomic adsorption and atomic doping

Bafekry, A.; Faraji, Mehrdad; Fadlallah, Mohamed M.; Khatibani, A. Bagheri; Ziabari, Ali Abdolahzadeh; Ghergherehchi, Mitra; Nedaei, Sh.; Shayesteh, S. Farjami; Gogova, D.

doi:10.1016/j.apsusc.2021.149862

Cited by 83 publications

(41 citation statements)

References 77 publications

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“…It can be seen that all the semiconducting MSi 2 N 4 nanosheets possess indirect band gaps. The H-MoSi 2 N 4 nanosheet has a PBE/HSE band gap of 1.726/2.290 eV, agreeing well with the previous results (PBE: 1.79 eV and HSE: 2.35 eV). The HSE band gaps of other semiconducting MSi 2 N 4 nanosheets are in the range of [1.986, 3.800] eV, which are comparable to their TMD counterparts .…”

Section: Resultssupporting

confidence: 91%

“…Very recently, a septuple atomic layer MoSi 2 N 4 nanosheet has been fabricated in the chemical vapor deposition experiment . This MoSi 2 N 4 system is composed of a H-MoN 2 layer sandwiched between two SiN layers. , Such a MoSi 2 N 4 nanosheet is a semiconductor akin to the H-MoN 2 H 2 system and exhibits novel valley-dependent electronic properties such as the H-MoS 2 one. , Through the defect engineering, a semiconductor-to-metal transition can be induced into the MoSi 2 N 4 nanosheet , and for the bilayer MoSi 2 N 4 system, the metallicity can be more easily realized via the external electric field or strain modulation. − Several MoSi 2 N 4 -based van der Waals heterostructures have been proposed, which are constructed with graphene, MoS 2 , NbS 2 , and C 2 N systems. They exhibit tunable contact types and interfacial electrical properties, which bring promising nanoelectrics and nanodevice applications for the MoSi 2 N 4 systems. − …”

Section: Introductionmentioning

confidence: 99%

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Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Ding

Wang

2021

J. Phys. Chem. C

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Motivated by the recent discovery of MA2Z4 family materials, we perform a systematic study on the structural stability and electronic properties of MSi2N4 nanosheets with 4d and 5d transition metals. We have identified 12 stable MSi2N4 nanosheets with trigonal prismatic (H-phase) or octahedral (T-phase) geometries, which have robust dynamic, mechanical, and thermal stabilities. It is found that most of the stable MSi2N4 nanosheets concentrate in the early transition-metal systems. Both the H- and T-phase geometries are stable in groups IIIB and IVB metal systems, while only the H-phase is stable for groups VB and VIB ones. Regarding the late transition-metal systems, only the PdSi2N4 and PtSi2N4 nanosheets with a T-phase geometry are stable. These MSi2N4 nanosheets exhibit versatile electronic properties depending on the number of valence electrons. Both the H- and T-YSi2N4 nanosheets present a half-metallic behavior, while the H-NbSi2N4 one is a promising ferrovalley material with a large valley polarization. The H-MoSi2N4, H-WSi2N4, T-PdSi2N4, and T-PtSi2N4 nanosheets have appropriate band edge energies, which are suitable for water splitting under a pH neutral environment. The semiconducting MSi2N4 nanosheets can even form diverse band alignments, including types I, II, and V, with the H-MoS2 nanosheet. Our study unveils the robust structural stability and versatile electronic properties of 4d/5d MSi2N4 nanosheets, which enable their potential applications in electronics, spintronics, and valleytronics.

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Section: Resultssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Ding

Wang

2021

J. Phys. Chem. C

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“…In MoS2, the shift of the first-order Raman mode is affected by the concentration of S vacancies [49]. Moreover, intensive calculations related to defects and modification of 2D materials have been reported [50][51][52][53][54][55][56].…”

Section: Introductionmentioning

confidence: 99%

Effect of Point Defects on Electronic Structure of Monolayer GeS

et al. 2021

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Using density functional theory calculations, atomic and electronic structure of defects in monolayer GeS were investigated by focusing on the effects of vacancies and substitutional atoms. We chose group IV or chalcogen elements as substitutional ones, which substitute for Ge or S in GeS. It was found that the bandgap of GeS with substitutional atoms is close to that of pristine GeS, while the bandgap of GeS with Ge or S vacancies was smaller than that of pristine GeS. In terms of formation energy, monolayer GeS with Ge vacancies is more stable than that with S vacancies, and notably GeS with Ge substituted with Sn is most favorable within the range of chemical potential considered. Defects affect the piezoelectric properties depending on vacancies or substitutional atoms. Especially, GeS with substitutional atoms has almost the same piezoelectric stress coefficients eij as pristine GeS while having lower piezoelectric strain coefficients dij but still much higher than other 2D materials. It is therefore concluded that Sn can effectively heal Ge vacancy in GeS, keeping high piezoelectric strain coefficients.

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“…This transition significantly modifies both its electronic properties and spin configuration from insulator to metal . Conventionally, the metal–insulator transition (MIT) is prompted by introduction of external stimuli, such as photon radiation, increased temperature, and chemical doping. ,− Recent studies reported that the defect could also modulate the material’s bandgap, thus affecting its electronic properties. − Therefore, we predict that defects in the nonstoichiometric synthesized h-FeS may lead to a significant variation in the magnetic, electronic, structural, and other physical properties. To the best of our knowledge, there is no report concerning the defect type or its role in the electronic and magnetic properties of h-FeS.…”

mentioning

confidence: 97%

Role of Intrinsic Points Defects on the Electronic Structure of Metal–Insulator Transition h-FeS

Irham

Muttaqien

Bisri

et al. 2021

J. Phys. Chem. Lett.

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Hexagonal iron sulfide (h-FeS) offers huge potential in the development of metal−insulator transition devices. A stoichiometric h-FeS is hard to obtain from its natural iron deficiency. The effect of this iron deficiency on the electronic properties is still obscure.Here, we performed a charged point defect calculation in h-FeS. We found that the most favorable point defect in h-FeS can be tuned with a proper synthesis environment. The single iron vacancy could induce a midgap state with 0.05 eV energy gap, which explains the h-FeS low experimental band gap value. Furthermore, a semiconductor-to-metal transition is observed in h-FeS with higher iron vacancy concentration showing better conductivity from the excess charges. We also observe that iron vacancies will induce a magnetic moment on the antiferromagnetic h-FeS. The findings that the induced MIT behavior and magnetic moment can be tuned by defect concentration may benefit the development of spintronics devices.

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Tunable electronic and magnetic properties of MoSi2N4 monolayer via vacancy defects, atomic adsorption and atomic doping

Abstract: electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping Applied surface science -

Cited by 83 publications

References 77 publications

Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Effect of Point Defects on Electronic Structure of Monolayer GeS

Role of Intrinsic Points Defects on the Electronic Structure of Metal–Insulator Transition h-FeS

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Tunable electronic and magnetic properties of MoSi2N4 monolayer via vacancy defects, atomic adsorption and atomic doping

Abstract: electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping Applied surface science -

Cited by 83 publications

References 77 publications

Computational Exploration of Stable 4d/5d Transition-Metal MSi2N4 (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Computational Exploration of Stable 4d/5d Transition-Metal MSi2N4 (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Effect of Point Defects on Electronic Structure of Monolayer GeS

Role of Intrinsic Points Defects on the Electronic Structure of Metal–Insulator Transition h-FeS

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Product

Resources

About

Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties