Computational Methods for Charge Density Waves in 2D Materials

Chowdhury, Sugata; Rigosi, Albert F.; Hill, Heather M.; Vora, Patrick M.; Walker, Angela R. Hight; Tavazza, Francesca

doi:10.3390/nano12030504

Cited by 7 publications

(2 citation statements)

References 166 publications

(189 reference statements)

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“…Two-dimensional (2D) materials have opened new horizons for exploring new types of selective electronic states [1][2][3]. Particularly intriguing is the charge density wave (CDW) emergence in the recent research hotspot, which cause a redistribution of the charge density and a periodic spatial modulation, below a certain critical temperature [4][5][6]. Layers held together by weak van der Waals (vdW) forces interact delicately in 2D layered materials, leading to the promising application [7][8][9].…”

Section: Introductionmentioning

confidence: 99%

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: Introductionmentioning

confidence: 99%

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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“…Throughout this review, the ARPES and STM results are closely compared to theoretical calculations, particularly density functional theory (DFT) and its variants [71][72][73][74]. While some of the essential features of the CDW ordering in TMDCs may be captured in a more simplistic theoretical approaches [4], DFT has been the go-to theoretical tool to investigate the microscopic origin of CDW orders by providing information on the crystal structure, phonon softening, electronic band structure, Fermi surface topology, and energy gap [6,11,27,28,74]. Despite being a powerful and widely used theoretical method, DFT has its shortcomings in, e.g.…”

Section: Experimental and Theoretical Probes For Cdwmentioning

confidence: 99%

Charge density waves in two-dimensional transition metal dichalcogenides

Hwang,

Ruan,

Chen

et al. 2024

Rep. Prog. Phys.

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Charge density wave (CDW) is one of the most ubiquitous electronic orders in quantum materials. While the essential ingredients of CDW order have been extensively studied, a comprehensive microscopic understanding is yet to be reached. Recent research eﬀorts on the CDW phenomena in two-dimensional (2D) materials provide a new pathway toward a deeper understanding of its complexity. This review provides an overview of the CDW orders in 2D with atomically thin transition metal dichalcogenides (TMDCs) as the materials platform. We mainly focus on the electronic structure investigations on the epitaxially grown TMDC samples with angle-resolved photoemission spectroscopy and scanning tunneling microscopy/spectroscopy as complementary experimental tools. We discuss the possible origins of the 2D CDW, novel quantum states co-existing with them, and exotic types of charge orders that can only be realized in the 2D limit.

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Van der Waals Multilayered Films: Wafer‐Scale Synthesis and Applications in Electronics and Optoelectronics

Yun,

Ko,

Park

et al. 2024

Adv Funct Materials

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Abstract2D materials possess significant potential across various applications, with physical and chemical properties that can be effectively modulated by their thickness, enabling tailored optimization for specific uses. For instance, 2D monolayers are ideal for transparent and flexible electronics, while 2D multilayers are more suitable for solar cells and high‐speed devices. Although scalable methods for synthesizing large‐area 2D materials and their applications have been developed, most research has focused on monolayers, with comparatively limited efforts directed toward multilayers. This review provides an overview of the emerging field of 2D multilayers, revisiting the analysis of layer‐dependent properties to determine the optimal material thickness for various applications. It introduces representative techniques for synthesizing 2D multilayer films and presents applications where multilayer structures demonstrate superior performance compared to monolayers, particularly in electronics and optoelectronics. The review advocates for the development of synthesis and integration methods for 2D multilayers, calling for a shift in research focus toward these materials to enhance their technological impact and unlock new industrial applications.

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Computational Methods for Charge Density Waves in 2D Materials

Cited by 7 publications

References 166 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)

Charge density waves in two-dimensional transition metal dichalcogenides

Van der Waals Multilayered Films: Wafer‐Scale Synthesis and Applications in Electronics and Optoelectronics

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