Comprehensive study on electronic structures of SiGe/Ga$$_{2}$$SeTe vdW heterobilayer

Moğulkoç, Y.; Güler, Hüseyin; Tokmakci, B. N.; Caglayan, R.

doi:10.1007/s10853-023-08273-1

Cited by 8 publications

(4 citation statements)

References 86 publications

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“…Additionally, the central atom contributions of two adjacent layers are nearly identical, demonstrating their degeneracy, as shown in figures 4(e) and (f). It is distinct from the investigations of band alignment [64,65] and evident barriers [66] in heterostructure stacking systems. Furthermore, although we examine the case of homojunction stacking, novelty effects may present in heterojunction stacking systems.…”

Section: Resultsmentioning

confidence: 87%

Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se)

Zhang

2023

Mater. Res. Express

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The group-V transition metal dichalcogenides (TMD) have attracted a lot of research due to their unique structures and rich physical properties. In these materials, charge density waves (CDW) are still the subject worthy of in-depth research despite being a popular issue. Based on first principles, the stacking effect of the T- MX2 (M = Nb, Ta and X = S, Se) CDW phase are comprehensively explored, with the interplay of correlation effect and magnetic order. Without correlation effect, T- MX2 with one specific stacking order (AA_AC_AA) is most structurally stable and leads to a natural band insulator due to interlayer dimerization. In contrast, same materials with the other stacking orders (AA_AB_AA, AA, AB, AC) are metallic phase. In the presence of correlation effect, whether the systems are insulators or metal highly depends on the magnetic order. AA_AC_AA stacking T- MX2 with antiferromagnetic order end up with band insulator. T- MX2 with AA, AB, AC stacking are metal even in the presence of correlation effect, but with magnetic order, they become Mott insulator. The complication is that AA_AB_AA stacking is located at the intersection of the band insulator and Mott insulator. From this article, we can see T-MX2 with different stacking structure with/without correlation effect and magnetic order show different phases. We outline a rich landscape and systematically explain the causes of the insulating characteristic of the CDW phase and emphasizes the critical role of correlation effect and magnetic order, extending the underlying mechanism of metal-insulation transitions that previously relied only on Mott localization as a driving force.

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Section: Resultsmentioning

confidence: 87%

Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se)

Zhang

2023

Mater. Res. Express

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“…[38] Moreover, investigations have also demonstrated novel properties in 2D heterostructures formed by stacking different monolayers. [39][40][41][42] Besides, many experimental and theoretical studies have been carried out to modify the 2D materials electronic and magnetic properties, where different methods have been developed, such as applying external electric/magnetic fields and strains, [43,44] doping, [45,46] and surface functionalization. [47][48][49][50] As results, novel features can be induced to make new multifunctional 2D materials.…”

Section: Introductionmentioning

confidence: 99%

Point Defects in Hexagonal SiP Monolayer: A Systematic Investigation on the Electronic and Magnetic Properties

Ha,

Ponce‐Pérez,

Guerrero‐Sanchez

et al. 2024

Advcd Theory and Sims

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In this work, point defects are proposed to modify the electronic and magnetic properties of SiP monolayer. Pristine monolayer is a non‐magnetic semiconductor 2D material with energy gap of 1.52(2.21) eV as predicted by PBE(HSE06) functional. Single Si vacancy (), Si+P divacancy (), and substituting one P atom by one Si atom () magnetize significantly SiP monolayer. Herein, total magnetic moments between 1.00 and 2.00 are obtained . In contrast, no magnetism is induced by single P vacancy (), substituting one Si atom by one P atom (), and exchanging pair Si‐P positions (). Moreover, significant magnetization of SiP monolayer is also achieved by doping with single Li and Cu atoms ( and ), as well as pair of Li and Cu atoms ( and ). Total magnetic moments between 0.84 and 1.42 are obtained. Interestingly, the half‐metallicity is observed in and systems. When substituting P atom, F, Cl, and Br impurities reduce significantly the SiP monolayer bandgap, preserving its non‐magnetic nature. In contrast, a total magnetic moment of 1.26 is obtained by doping with I atom. Results presented herein may introduce the defected and doped SiP systems as prospective 2D candidates for spintronic and optoelectronic applications.

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“…For example, hexagonal boron nitride (h-BN) [16,17], transition metal dichalcogenides (TMDs) [18,19], silicene [20], phosphorene [21,22], among others, have been fabricated successfully. Besides, theoretical calculations have been widely utilized to predict the stability as well as ground state properties of new 2D compounds [23,24]. Unique physical, chemical, and mechanical properties have made 2D materials potential candidates for a wide range of applications such as optoelectronics and electronics [25,26], energy storage [27,28], photodetection [29,30], gas sensing [31,32], catalysis [33,34], and spintronics [35,36].…”

Section: Introductionmentioning

confidence: 99%

“…Besides, theoretical calculations have been widely utilized to predict the stability as well as ground state properties of new 2D compounds. 23,24 Unique physical, chemical, and mechanical properties have made 2D materials potential candidates for a wide range of applications such as optoelectronics and electronics, 25,26 energy storage, 27,28 photodetection, 29,30 gas sensing, 31,32 catalysis, 33,34 and spintronics. 35,36 Recently, along with other IV-V group 2D semiconductor materials, germanium arsenide (GeAs) has been considered by researchers.…”

Section: Introductionmentioning

confidence: 99%

Controlling the electronic and magnetic properties of the GeAs monolayer by generating Ge vacancies and doping with transition-metal atoms

Hoat,

Ponce-Pérez,

et al. 2024

Nanoscale Adv.

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Comprehensive study on electronic structures of SiGe/Ga$$_{2}$$SeTe vdW heterobilayer

Cited by 8 publications

References 86 publications

Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se)

Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se)

Point Defects in Hexagonal SiP Monolayer: A Systematic Investigation on the Electronic and Magnetic Properties

Controlling the electronic and magnetic properties of the GeAs monolayer by generating Ge vacancies and doping with transition-metal atoms

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