Hole- and electron-injection driven phase transitions in transition metal dichalcogenides and beyond: A unified understanding

Lv, Xiaohuan; Wu, Mengqi; Ren, Yin‐Ti; Wang, Ruining; Zhang, Hu; Jin, Chendong; Lian, Ruqian; Gong, Penglai; Shi, Xingqiang; Wang, Jianglong

doi:10.1103/physrevb.105.024108

Cited by 12 publications

(8 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…41,42 The semiconducting TMD monolayers appear in four phase structures (i.e., H, T, T d , and P e ) except for the T 0 phase. This is because the crystal-field effect induces the splitting of M-d orbitals in the distorted T 0 -phase structures, 43 which is responsible for partially filled band structures. Therefore, the T 0 -phase structures are either metals or semimetals.…”

Section: Phase Stability and Electronic Properties Of Monolayer Tmdsmentioning

confidence: 99%

High‐throughput screening of phase‐engineered atomically thin transition‐metal dichalcogenides for van der Waals contacts at the Schottky–Mott limit

et al. 2023

InfoMat

View full text Add to dashboard Cite

A main challenge for the development of two‐dimensional devices based on atomically thin transition‐metal dichalcogenides (TMDs) is the realization of metal–semiconductor junctions (MSJs) with low contact resistance and high charge transport capability. However, traditional metal–TMD junctions usually suffer from strong Fermi‐level pinning (FLP) and chemical disorder at the interfaces, resulting in weak device performance and high energy consumption. By means of high‐throughput first‐principles calculations, we report an attractive solution via the formation of van der Waals (vdW) contacts between metallic and semiconducting TMDs. We apply a phase‐engineering strategy to create a monolayer TMD database for achieving a wide range of work functions and band gaps, hence offering a large degree of freedom to construct TMD vdW MSJs with desired contact types. The Schottky barrier heights and contact types of 728 MSJs have been identified and they exhibit weak FLP (−0.62 to −0.90) as compared with the traditional metal–TMD junctions. We find that the interfacial interactions of the MSJs bring a delicate competition between the FLP strength and carrier tunneling efficiency, which can be utilized to screen high‐performance MSJs. Based on a set of screening criteria, four potential TMD vdW MSJs (e.g., NiTe2/ZrSe2, NiTe2/PdSe2, HfTe2/PdTe2, TaSe2/MoTe2) with Ohmic contact, weak FLP, and high carrier tunneling probability have been predicted. This work not only provides a fundamental understanding of contact properties of TMD vdW MSJs but also renders their huge potential for electronics and optoelectronics.

show abstract

Section: Phase Stability and Electronic Properties Of Monolayer Tmdsmentioning

confidence: 99%

High‐throughput screening of phase‐engineered atomically thin transition‐metal dichalcogenides for van der Waals contacts at the Schottky–Mott limit

et al. 2023

InfoMat

View full text Add to dashboard Cite

show abstract

“…354 For group VIB TMDs, the hole injection drives the phase transition from 1H to 1T, but the electron injection induces phase from 1H to 1T' because of the difference between the work functions of 1T and 1T' phase. 349 Low-work-function metal substrates, such as Ti, Zr, and Hf, spontaneously donate electrons to the deposited MoS 2 or WS 2 monolayer, which energetically converts the structural phase from 1H to 1T/1T′, as predicted by DFT calculations. 352 In experiments, the charge donation from the ionic liquid changes the structure of the 1H MoTe 2 monolayer to the metastable 1T′ phase, which was demonstrated using an electrochemical FET, as shown in Figure 19 (j).…”

Section: Charge Injectionmentioning

confidence: 88%

“…The structural phase transition could be driven by the hole or electron injection for some TMDs, , and charge can be injected via electrostatic gating, , metallic substrates, or electride donation, as revealed by theoretical calculations and experimental measurements . The excess electrons injected into the TMD lattice increase the energy level to the extent that may change the electronic configuration from trigonal prismatic to octahedral, leading to the phase transition from 1H to 1T/1T′ .…”

Section: Phase Transition For Tmd Nanosheetsmentioning

confidence: 99%

“…The excess electrons injected into the TMD lattice increase the energy level to the extent that may change the electronic configuration from trigonal prismatic to octahedral, leading to the phase transition from 1H to 1T/1T′ . For group VIB TMDs, the hole injection drives the phase transition from 1H to 1T, but the electron injection induces phase from 1H to 1T’ because of the difference between the work functions of 1T and 1T’ phase . Low-work-function metal substrates, such as Ti, Zr, and Hf, spontaneously donate electrons to the deposited MoS 2 or WS 2 monolayer, which energetically converts the structural phase from 1H to 1T/1T′, as predicted by DFT calculations .…”

Section: Phase Transition For Tmd Nanosheetsmentioning

confidence: 99%

See 1 more Smart Citation

Recent Strategies for the Synthesis of Phase-Pure Ultrathin 1T/1T′ Transition Metal Dichalcogenide Nanosheets

Dai,

Su,

Guo

et al. 2023

Chem. Rev.

View full text Add to dashboard Cite

The past few decades have witnessed a notable increase in transition metal dichalcogenide (TMD) related research not only because of the large family of TMD candidates but also because of the various polytypes that arise from the monolayer configuration and layer stacking order. The peculiar physicochemical properties of TMD nanosheets enable an enormous range of applications from fundamental science to industrial technologies based on the preparation of high-quality TMDs. For polymorphic TMDs, the 1T/1T′ phase is particularly intriguing because of the enriched density of states, and thus facilitates fruitful chemistry. Herein, we comprehensively discuss the most recent strategies for direct synthesis of phase-pure 1T/1T′ TMD nanosheets such as mechanical exfoliation, chemical vapor deposition, wet chemical synthesis, atomic layer deposition, and more. We also review frequently adopted methods for phase engineering in TMD nanosheets ranging from chemical doping and alloying, to charge injection, and irradiation with optical or charged particle beams. Prior to the synthesis methods, we discuss the configuration of TMDs as well as the characterization tools mostly used in experiments. Finally, we discuss the current challenges and opportunities as well as emphasize the promising fields for the future development.

show abstract

“…Electrene, electride exfoliated to monolayer, is characterized by the 2D nearly free electron gas and low work function that powers the electron transfer. , In consideration of the phase transition mechanism of MoTe 2 , which is associated with electron doping, ,− it is interesting if electrene can be the electron source to dope MoTe 2 to cause the phase transition. In addition, van der Waals (vdW) heterostructures can substantially retain the intrinsic properties of its constituting monolayers; therefore, heterostructures that combine electrene and MoTe 2 (referred to as donor–acceptor heterostructures) can probably facilitate the phase transition of MoTe 2 .…”

mentioning

confidence: 99%

Charge-Transfer-Driven Phase Transition of Two-Dimensional MoTe₂ in Donor–Acceptor Heterostructures

Yu,

Dai,

Huang

et al. 2023

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

Hole- and electron-injection driven phase transitions in transition metal dichalcogenides and beyond: A unified understanding

Cited by 12 publications

References 51 publications

High‐throughput screening of phase‐engineered atomically thin transition‐metal dichalcogenides for van der Waals contacts at the Schottky–Mott limit

High‐throughput screening of phase‐engineered atomically thin transition‐metal dichalcogenides for van der Waals contacts at the Schottky–Mott limit

Recent Strategies for the Synthesis of Phase-Pure Ultrathin 1T/1T′ Transition Metal Dichalcogenide Nanosheets

Charge-Transfer-Driven Phase Transition of Two-Dimensional MoTe₂ in Donor–Acceptor Heterostructures

Contact Info

Product

Resources

About

Hole- and electron-injection driven phase transitions in transition metal dichalcogenides and beyond: A unified understanding

Cited by 12 publications

References 51 publications

High‐throughput screening of phase‐engineered atomically thin transition‐metal dichalcogenides for van der Waals contacts at the Schottky–Mott limit

High‐throughput screening of phase‐engineered atomically thin transition‐metal dichalcogenides for van der Waals contacts at the Schottky–Mott limit

Recent Strategies for the Synthesis of Phase-Pure Ultrathin 1T/1T′ Transition Metal Dichalcogenide Nanosheets

Charge-Transfer-Driven Phase Transition of Two-Dimensional MoTe2 in Donor–Acceptor Heterostructures

Contact Info

Product

Resources

About

Charge-Transfer-Driven Phase Transition of Two-Dimensional MoTe₂ in Donor–Acceptor Heterostructures