Large thermoelectric power factor of high-mobility transition-metal dichalcogenides with 
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 phase

Ge, Yanfeng; Wan, Wenhui; Ren, Yulu; Liu, Yong

doi:10.1103/physrevresearch.2.013134

Cited by 20 publications

(13 citation statements)

References 114 publications

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“…determine if the corresponding pristine structures were stable or would relax back to the original 1T phase, we returned the doped structures to pristine by removing adatoms or restoring Mo or S atoms to Ni-substituted sites, and relaxed the resulting structures. Most of the structures relaxed to previously known phases (2 × 2 or √ 3 × √ 3)[29][30][31]37] while a few structures were not found in the literature and seem to be new metastable phases of 1T.Note that N × N supercells for even N are compatible with only 2 × 1 or 2 × 2 structures,…”

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confidence: 49%

“…DFT calculation of formation energy per unit of MoS 2 in MoS 2 polytypes, with respect to 2H-MoS 2 [17]. 1T is the 2 × 1 reconstruction [30].…”

Section: A Doping Formation Energy and Comparison With 1hmentioning

confidence: 99%

“…With such potential of various applications, many experimental techniques have been proposed to synthesize 1T-MoS 2 , including exfoliation of lithium-intercalated 2H-MoS 2 [26], hydrothermal methods [27], and external stimuli such as mechanical strain and electric fields [28]. Theoretical calculations [29,30] and experiments show 1T is unstable with respect to distortions and forms more stable phases such as 1T (2 × 1), 1T (2 × 2) or 1T ( √ 3 × √ 3) [31,32].…”

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confidence: 99%

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Panoply of doping-induced reconstructions and electronic phases in Ni-doped 1T-MoS$_2$

Karkee¹,

Strubbe²

2021

Preprint

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Monolayer MoS 2 has promising applications in catalysis and optoelectronics, which can be enhanced and tuned by transition-metal doping. The 1T phase is metallic and also has several known distorted structures with distinct electronic properties. In this work, we use density-functional theory to investigate the effect of Ni-doping in 1T-MoS 2 , considering adatom and substitutional sites, and find an array of distorted phases induced by Ni-doping, beyond the ones typically reported.Hollow is the most favorable adatom site, and doping in most cases is thermodynamically favored compared to undistorted 1T. Depending on concentration and site, Ni-doping induces reconstruc-, and 4 × 4. These doped phases become semiconducting in most cases, and a few are also magnetic. These phases are metastable after removal of the dopant, offering a potential route to experimental synthesis of pristine distorted phases. We find that the pristine phases have distinct metallic and semiconducting electronic structures, including band gaps away from the Fermi level. Our calculations show that Ni-doping of 1T offers a systematic route to different distorted phases of 1T-MoS 2 , both doped and pristine, with a variety of electronic properties. I. INTRODUCTIONThe crystal structure of MoS 2 has strong covalent bonds in-plane and weak van der Waals interactions out of plane, and offers different stackings and single-layer polymorphs.In bulk, MoS 2 can exist as 2H or 3R phase, which have similar energies and differ by stacking sequence and orientation of the 1H layers. In monolayer form, MoS 2 exists as 1H and 1T, which differ by coordination around Mo: 1H has trigonal prismatic coordination and 1T has octahedral bonding. 1T is higher in energy, and so most studies of MoS 2 have focused on the 2H or 1H phase, due to their greater stability. 2H-MoS 2 has already shown promising applications in lubrication, hydrodesulfurization, and optoelectronics [1-4]. Studies related to 2H and 1H MoS 2 also include tunability of band gap from direct to indirect [5, 6], good electron mobility [7], the possibility of defect engineering including creating quantum emitters [8], catalysis in solar hydrogen production [9], adsorption of CO a

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confidence: 49%

“…DFT calculation of formation energy per unit of MoS 2 in MoS 2 polytypes, with respect to 2H-MoS 2 [17]. 1T is the 2 × 1 reconstruction [30].…”

Section: A Doping Formation Energy and Comparison With 1hmentioning

confidence: 99%

mentioning

confidence: 99%

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Panoply of doping-induced reconstructions and electronic phases in Ni-doped 1T-MoS$_2$

Karkee¹,

Strubbe²

2021

Preprint

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“…In 2020, Ge et al . theoretically predicted that 1T″-MoSe 2 could have a large thermoelectric power factor with a value of around 6 mW m –1 K –2 in the range of 100 to 500 K, which is a clear suggestion that metallic-phase TMDs could be utilized as high-performance thermoelectric materials . In terms of experimental studies, Huang et al .…”

Section: Phase-dependent Properties Of Nanomaterialsmentioning

confidence: 99%

Recent Progress on Phase Engineering of Nanomaterials

Yun,

Ge,

Shi

et al. 2023

Chem. Rev.

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As a key structural parameter, phase depicts the arrangement of atoms in materials. Normally, a nanomaterial exists in its thermodynamically stable crystal phase. With the development of nanotechnology, nanomaterials with unconventional crystal phases, which rarely exist in their bulk counterparts, or amorphous phase have been prepared using carefully controlled reaction conditions. Together these methods are beginning to enable phase engineering of nanomaterials (PEN), i.e. , the synthesis of nanomaterials with unconventional phases and the transformation between different phases, to obtain desired properties and functions. This Review summarizes the research progress in the field of PEN. First, we present representative strategies for the direct synthesis of unconventional phases and modulation of phase transformation in diverse kinds of nanomaterials. We cover the synthesis of nanomaterials ranging from metal nanostructures such as Au, Ag, Cu, Pd, and Ru, and their alloys; metal oxides, borides, and carbides; to transition metal dichalcogenides (TMDs) and 2D layered materials. We review synthesis and growth methods ranging from wet-chemical reduction and seed-mediated epitaxial growth to chemical vapor deposition (CVD), high pressure phase transformation, and electron and ion-beam irradiation. After that, we summarize the significant influence of phase on the various properties of unconventional-phase nanomaterials. We also discuss the potential applications of the developed unconventional-phase nanomaterials in different areas including catalysis, electrochemical energy storage (batteries and supercapacitors), solar cells, optoelectronics, and sensing. Finally, we discuss existing challenges and future research directions in PEN.

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“…Ge et al [83] investigated the electronic structures and transport properties of the 1T" phase MX 2 (M = Mo, W; X = S, Se, Te) using first-principles calculations with Boltzmann transport theory. They found a direct band gap at the K point for all molybdenum TMDs, and among these three cases, the hole carrier mobility of MoSe 2 was far higher than the other compounds, estimated to be as high as 690 cm 2 /V-s at room temperature.…”

Section: Tmd-based Thermocouple/thermoelectric Devicesmentioning

confidence: 99%

Thermal and Photo Sensing Capabilities of Mono- and Few-Layer Thick Transition Metal Dichalcogenides

2020

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Two-dimensional (2D) materials have shown promise in various optical and electrical applications. Among these materials, semiconducting transition metal dichalcogenides (TMDs) have been heavily studied recently for their photodetection and thermoelectric properties. The recent progress in fabrication, defect engineering, doping, and heterostructure design has shown vast improvements in response time and sensitivity, which can be applied to both contact-based (thermocouple), and non-contact (photodetector) thermal sensing applications. These improvements have allowed the possibility of cost-effective and tunable thermal sensors for novel applications, such as broadband photodetectors, ultrafast detectors, and high thermoelectric figures of merit. In this review, we summarize the properties arisen in works that focus on the respective qualities of TMD-based photodetectors and thermocouples, with a focus on their optical, electrical, and thermoelectric capabilities for using them in sensing and detection.

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Large thermoelectric power factor of high-mobility transition-metal dichalcogenides with 1T″ phase

Cited by 20 publications

References 114 publications

Panoply of doping-induced reconstructions and electronic phases in Ni-doped 1T-MoS$_2$

Panoply of doping-induced reconstructions and electronic phases in Ni-doped 1T-MoS$_2$

Recent Progress on Phase Engineering of Nanomaterials

Thermal and Photo Sensing Capabilities of Mono- and Few-Layer Thick Transition Metal Dichalcogenides

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