Prediction of van Hove singularities, excellent thermoelectric performance, and non-trivial topology in monolayer rhenium dichalcogenides

Verzola, Ina Marie R.; Villaos, Rovi Angelo B.; Purwitasari, Winda; Huang, Zhi-Quan; Hsu, Chia-Hsiu; Chang, Guoqing; Lin, Hsin; Chuang, Feng‐Chuan

doi:10.1016/j.mtcomm.2022.104468

Cited by 7 publications

(3 citation statements)

References 85 publications

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“…ReX 2 , where X represents S, Se, or Te, is a notable TMDC family with a naturally occurring low-symmetry distorted 1T phase (P-1), contrasting with the common 2H and 1T phases in TMDCs. , This phase is characterized by strong covalent Re–Re bonding interactions due to an unsaturated electron, leading to an in-plane structural imbalance and the formation of a rhombic Re 4 chain along the b -axis, which decreases intralayer polarization and interlayer coupling. , This weak interlayer coupling results in a wider interlayer distance favorable for Na ion insertion/extraction . The unique distorted 1T structure of ReS 2 and ReSe 2 has shown excellent Na-ion storage performance, indicating that this structure may enhance alkali metal ions diffusion with minimal volume expansion, a factor that could improve SIB performance.…”

Section: Introductionmentioning

confidence: 99%

“…ReX 2 , where X represents S, Se, or Te, is a notable TMDC family with a naturally occurring low-symmetry distorted 1T phase (P-1), 19 contrasting with the common 2H and 1T phases in TMDCs. 20,21 This phase is characterized by strong covalent Re−Re bonding interactions due to an unsaturated electron, leading to an in-plane structural imbalance and the formation of a rhombic Re 4 chain along the b-axis, which decreases intralayer polarization and interlayer coupling.…”

Section: Introductionmentioning

confidence: 99%

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Unveiling the Sodium Storage Mechanism of ReTe₂: Insights from First-Principles Calculations

Huang,

Xiong,

Lin

et al. 2024

Energy Fuels

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Transition metal dichalcogenides (TMDCs) are increasingly studied for their potential as anode materials in sodium-ion batteries (SIBs) due to their diverse structural phases. Among them, ReTe 2 , a low-symmetry distorted 1T-phase with a narrow band gap of 0.2 eV emerges as a particularly promising candidate. This study presents a comprehensive first-principles analysis to elucidate the electrochemical reaction mechanism and sodium (Na) storage properties of ReTe 2 . It is uncovered that ReTe 2 undergoes a semiconductor-to-metal transition upon Na intercalation, which is attributed to significant charge transfer. The theoretical investigations suggest a maximum intercalation capacity of x = 1 (Na x ReTe 2 ), beyond which the structure evolves into a Re monomer and a Na y Te intermediate phase. As Na intercalation progresses, tellurium (Te) atoms receive an increasing number of electrons from Na, which raises the Fermi level of the system and increases the antibonding contribution in Re−Te bonds. Consequently, the Re−Te bond strength is weakened. The intercalation of Na serves dual roles: bridging the ReTe 2 layers and simultaneously injecting carriers into the lattice, both of which are instrumental in boosting the electrical conductivity. These insights not only confirm ReTe 2 as a viable anode material for SIBs but also provide a detailed understanding of the electrochemical behaviors of low-symmetry 1T-phase TMDCs.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Unveiling the Sodium Storage Mechanism of ReTe₂: Insights from First-Principles Calculations

Huang,

Xiong,

Lin

et al. 2024

Energy Fuels

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“…Among them, graphene, which is renowned for its exceptional electronic properties such as high electron mobility and remarkable mechanical strength, is the first 2D material discovered to have a nontrivial topological phenomenon . Since graphene was obtained experimentally, thousands of new 2D materials have been proposed, − and many have been synthesized. − Beyond graphene, the other reported two-dimensional topological materials possessing honeycomb structures are III–V buckled honeycombs, , MXenes, − transition metal dichalcogenides (TMD), − Janus materials, , ternary transition metal chalcogenides, , functionalized Bi/Sb, arsenene oxide, and RuClBr . Additionally, other 2D topological compounds in different structures such as copper sulfide, Zintl compounds, , half-Heusler compounds, and ilmenite oxidizes also exist.…”

Section: Introductionmentioning

confidence: 99%

Nontrivial Topology in Monolayer MA₂Z₄ (M = Ti, Zr, or Hf; A = Si or Ge; and Z = N, P, As, Sb, or Bi)

Verzola,

Villaos,

Huang

et al. 2024

J. Phys. Chem. C

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The search for two-dimensional (2D) materials with interesting topological properties is still attracting growing interest, as they offer exotic physical phenomena. Recently, the emergent 2D MA 2 Z 4 has been gaining attention because it exhibits versatile properties due to its tunable elemental components M, A, and Z. In this study, an exhaustive search coupled with first-principles calculations was performed to investigate 30 MA 2 Z 4 (M is Group IV transition metals Ti, Zr, or Hf; A is Si or Ge; and Z is pnictogens N, P, As, Sb, or Bi) monolayers under two crystal phases called T-phase and H-phase, totaling to 60 structures. Ground state energy calculations revealed that all materials energetically prefer the T-phase. Remarkably, the Z 2 topological invariant calculated under hybrid functional HSE06 reveals five MA 2 Z 4 monolayers (TiSi 2 Bi 4 , ZrGe 2 P 4 , ZrGe 2 As 4 , HfSi 2 As 4 , and HfGe 2 As 4 ) to have nontrivial topology. This topological phase transition was driven by the spin−orbit coupling resulting in the splitting of the d z 2 orbital of transition metal elements and p px y + orbitals of pnictogen elements. The nontrivial properties were further confirmed by the presence of gapless edge states. Phonon spectra and ab initio molecular dynamics verified that all nontrivial materials are thermodynamically stable. Our results indicate that the new MA 2 Z 4 family has fascinating properties and possesses strong potential for applications in electronics and topological devices, which will stimulate interest in experimental synthesis.

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Recent advances in rhenium-based nanostructures for enhanced electrocatalysis

Liu

Zhou

et al. 2023

Applied Catalysis A: General

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Prediction of van Hove singularities, excellent thermoelectric performance, and non-trivial topology in monolayer rhenium dichalcogenides

Cited by 7 publications

References 85 publications

Unveiling the Sodium Storage Mechanism of ReTe₂: Insights from First-Principles Calculations

Unveiling the Sodium Storage Mechanism of ReTe₂: Insights from First-Principles Calculations

Nontrivial Topology in Monolayer MA₂Z₄ (M = Ti, Zr, or Hf; A = Si or Ge; and Z = N, P, As, Sb, or Bi)

Recent advances in rhenium-based nanostructures for enhanced electrocatalysis

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Prediction of van Hove singularities, excellent thermoelectric performance, and non-trivial topology in monolayer rhenium dichalcogenides

Cited by 7 publications

References 85 publications

Unveiling the Sodium Storage Mechanism of ReTe2: Insights from First-Principles Calculations

Unveiling the Sodium Storage Mechanism of ReTe2: Insights from First-Principles Calculations

Nontrivial Topology in Monolayer MA2Z4 (M = Ti, Zr, or Hf; A = Si or Ge; and Z = N, P, As, Sb, or Bi)

Recent advances in rhenium-based nanostructures for enhanced electrocatalysis

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Unveiling the Sodium Storage Mechanism of ReTe₂: Insights from First-Principles Calculations

Unveiling the Sodium Storage Mechanism of ReTe₂: Insights from First-Principles Calculations

Nontrivial Topology in Monolayer MA₂Z₄ (M = Ti, Zr, or Hf; A = Si or Ge; and Z = N, P, As, Sb, or Bi)