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

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InfoMat 2023年第7期5卷 93-105页

作者： Yanyan Li Liqin Su Yanan Lu Qingyuan Luo Pei Liang Haibo Shu Xiaoshuang Chen College of Optical and Electronic Technology China Jiliang UniversityHangzhouthe People's Republic of China National Laboratory for Infrared Physics Shanghai Institute of Technical PhysicsChinese Academy of ScienceShanghaithe People's Republic of China

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 ***,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 *** 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 *** apply a phase-engineering strategy to create a monolayer TMD database for achieving a wide range of work func-tions and band gaps,hence offering a large degree of freedom to construct TMD vdW MSJs with desired contact *** 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 *** find that the interfacial interactions of the MSJs bring a delicate competition between the FLP strength and carrier tunneling efficiency,which can be uti-lized to screen high-performance *** on a set of screening criteria,four potential TMD vdW MSJs(e.g.,NiTe_(2)/ZrSe_(2),NiTe_(2)/PdSe_(2),HfTe_(2)/PdTe_(2),TaSe_(2)/MoTe_(2))with Ohmic contact,weak FLP,and high carrier tunneling probability have been *** work not only provides a fundamental understanding of contact properties of TMD vdW MSJs but also renders their huge potential for electronics and optoelectronics.

关键词： density functional theory Fermi-level pinning metal-semiconductor junctions transition-metal dichalcogenides van der Waals contact

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Growth, characterization, and Raman spectra of the 1T phases of TiTe_(2), TiSe_(2), and TiS_(2)

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Chinese Physics B 2022年第3期31卷 482-487页

作者：唐筱芳朱双兴刘豪章晨吴旗仪刘子腾宋姣姣郭晓王永松马赫赵尹陬邬钒颖刘姝妤刘开辉袁亚华黄寒何军徐文刘海云段玉霞孟建桥 Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences Hefei 230031China University of Science and Technology of China Hefei 230026China School of Physics and Electronics Central South University Changsha 410083China State Key Laboratory for Mesoscopic Physics Collaborative Innovation Center of Quantum Matter School of Physics Peking UniversityBeijing 100871China Beijing Academy of Quantum Information Sciences Beijig 10085China

High-quality large 1T phase of TiX_(2)(X = Te, Se, and S) single crystals have been grown by chemical vapor transport using iodine as a transport agent. The samples are characterized by compositional and structural analyses, and their properties are investigated by Raman spectroscopy. Several phonon modes have been observed, including the widely reported A_(1g) and E_(8) modes, the rarely reported E_(u) mode(-83 cm^(-1) for TiTe_(2), and -185 cm^(-1)for TiS_(2)), and even the unexpected K mode(-85 cm^(-1)) of TiTe_(2). Most phonons harden with the decrease of temperature, except that the K mode of TiTe_(2) and the E_(u) and “A_(2u)/Sh” modes of TiS_(2) soften with the decrease of temperature. In addition, we also found phonon changes in TiSe_(2) that may be related to charge density wave phase transition. Our results on TiX_(2) phonons will help to understand their charge density wave and superconductivity.

关键词： transition-metal dichalcogenides chemical vapor transport Raman phonon

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Multimorphism and gap opening of charge-density-wave phases in monolayer VTe2

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Nano Research 2020年第6期13卷 1733-1738页

作者： Meizhuang Liu Changwei Wu Zizhao Liu Zhiqiang Wang Dao-Xin Yao Dingyong Zhong School of Physics and State Key Laboratory of Optoelectronic Materials and Technologies Sun Yat-sen UniversityGuangzhou510275China

Vanadium dichalcogenides have attracted increasing interests for the charge density wave phenomena and possible ***,we report on the multiphase behavior and gap opening in monolayer VTe2 grown by molecular beam *** tunneling microscopy(STM)and spectroscopy study revealed the(4×4)metallic and gapped(2√3×2√3)charge-density wave(CDW)phases with an energy gap of≈40 *** the in-plane condensation of vanadium atoms,the typical star-of-David clusters and truncated triangle-shaped clusters are formed in the(4×4)and(2√3×2√3)phases respectively,resulting in different surface morphologies and electronic structures as confirmed by density functional theory(DFT)calculations with on-site Coulomb *** CDW-driven reorganization of the atomic structure weakens the ferromagnetic superexchange coupling and strengthens the antiferromagnetic exchange coupling on the contrary,suppressing the long-range magnetic order in monolayer *** electron correlation is found to be important to explain the gap opening in the(2√3×2√3)phase.

关键词： transition-metal dichalcogenides charge density wave 1T-VTe2 scanning tunneling microscopy

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Construction of bilayer PdSe2 on epitaxial graphene

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Nano Research 2018年第11期11卷 5858-5865页

作者： En Li Dongfei Wang Peng Fan Ruizi Zhang Yu-Yang Zhang Geng Li Jinhai Mao Yeliang Wang Xiao Lin Shixuan Du Hong-Jun Gao Institute of Physics & University of Chinese Academy of Sciences Chinese Academy of Sciences Beijing 1 O0190 Chino

Two-dimensional (2D) materials have received significant attention due to their unique physical properties and potential applications in electronics and optoelectronics. Recent studies have demonstrated that exfoliated PdSe2, a layered transition metal dichalcogenide (TMD), exhibits ambipolar field-effect transistor (FET) behavior with notable performance and good air stability, and thus serves as an emerging candidate for 2D electronics. Here, we report the growth of bilayer PdSe2 on a graphene-SiC(0001) substrate by molecular beam epitaxy (MBE). A bandgap of 1.15 ± 0.07 eV was revealed by scanning tunneling spectroscopy (STS). Moreover, a bandgap shift of 0.2 eV was observed in PdSe2 layers grown on monolayer graphene as compared to those grown on bilayer graphene. The realization of nanoscale electronic junctions with atomically sharp boundaries in 2D PdSe2 implies the possibility of tuning its electronic or optoelectronic properties. In addition, on top of the PdSe2 bilayers, PdSe2 nanoribbons and stacks of nanoribbons with a fixed orientation have been fabricated. The bottom-up fabrication of low-dimensional PdSe2 structures is expected to enable substantial exploration of its potential applications.

关键词： two-dimensional materials transition-metal dichalcogenides PdSe 2 scanning tunneling microscopy/spectroscopy semiconducting bandgap nanoribbon

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High quality PdTe_2 thin films grown by molecular beam epitaxy

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Chinese Physics B 2018年第8期27卷 72-76页

作者：李恩张瑞梓李航刘晨李更王嘉鸥钱天丁洪张余洋杜世萱林晓高鸿钧 Institute of Physics & University of Chinese Academy of Sciences Chinese Academy of Sciences Institute of High Energy Physics Chinese Academy of Sciences

PdTe2, a member of layered transition metal dichalcogenides （TMDs）, has aroused significant research interest due to the coexistence of superconductivity and type-II Dirac fermions. It provides a promising platform to explore the inter- play between superconducting quasiparticles and Dirac fermions. Moreover, PdTe2 has also been used as a substrate for monolayer antimonene growth. Here in this paper, we report the epitaxial growth of high quality PdTe2 films on bilayer graphene/SiC（0001） by molecular beam epitaxy （MBE）. Atomically thin films are characterized by scanning tunneling microscopy （STM）, X-ray photoemission spectroscopy （XPS）, low-energy electron diffraction （LEED）, and Raman spec- troscopy. The band structure of 6-layer PdTe2 film is measured by angle-resolved photoemission spectroscopy （ARPES）. Moreover, our air exposure experiments show excellent chemical stability of epitaxial PdTe2 film. High-quality PdTe2 films provide opportunities to build antimonene/PdTe2 heterostructure in ultrahigh vacuum for future applications in electronic and optoelectronic nanodevices.

关键词： two-dimensional materials transition-metal dichalcogenides PdTe2, molecular beam epitaxy

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Strongly Correlated Effect in TiS2

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Chinese Physics Letters 2007年第4期24卷 1050-1053页

作者：乔彦彬钟国华李地王江龙秦晓英曾雉 Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences Hefei 230031

The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation （GGA） as well as the on-site Coulomb interaction correction （＋U）. The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300K shows that Coulomb interaction U in the range of 4.97-5.42eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05 eV indicates that TiS2 is an indirect narrow-gap semiconductor.

关键词： transition-metal dichalcogenides ANGLE-RESOLVED PHOTOEMISSION SOLID-SOLUTIONS TIXTA1-XS2 X-RAY-ABSORPTION ELECTRONIC-STRUCTURE BAND-STRUCTURE SEMImetaltransition TRANSPORT-PROPERTIES OPTICAL-PROPERTIES GROUP-IVA

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应用于光催化的类石墨烯氮化镓和二硫化钨/二硒化钨纳米复合材料的设计（英文）

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Science China Materials 2016年第12期59卷 1027-1036页

作者：蒙瑞燊蒋珺柯梁秋华杨群檀春健孙祥陈显平 Key Laboratory of Optoelectronic Technology&Systems ofMinistry of Education and College of Optoelectronic Engineering Chongqing UniversityChongqing 400044China School of Mechanical and Electrical Engineering Guilin University of Electronic TechnologyGuilin 541004China

本文利用第一性原理对类石墨烯GaN和WS_2/WSe_2构成的复合材料的结构,电学及光学性质进行了系统的研究.氮化镓和WS_2/WSe_2之间通过范德华力进行相互作用,且这两种纳米复合结构中最稳定的构型都显示出直接带隙的特征.同时,由于导带底和... 详细信息

本文利用第一性原理对类石墨烯GaN和WS_2/WSe_2构成的复合材料的结构,电学及光学性质进行了系统的研究.氮化镓和WS_2/WSe_2之间通过范德华力进行相互作用,且这两种纳米复合结构中最稳定的构型都显示出直接带隙的特征.同时,由于导带底和价带顶分别由WS_2(或WS e2)和GaN贡献,这两种复合结构形成了第二类异质结.我们对这两种异质结构的介电函数虚部和吸收光谱进行了计算并观察到由带间跃迁所引起的光学性质的增强.此外,能带偏移以及由电荷转移所产生的内建电场能够有效地抑制电荷-空穴对的复合,这对于光催化过程十分有利.通过施加双轴应变能有效地调节这两个异质结的带隙,甚至能在一定程度上使导带边远离H^+/H_2势能,从而进一步地提升异质结构的光催化性能.研究结果表明GaN/WS_2和GaN/WSe_2是优异的光催化和光电应用的候选材料.

关键词： first-principles calculation graphene-like gallium nitride transition-metal dichalcogenides heterostructures electronic structures photocatalytic property

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