Electronic structures of ultra-thin tellurium nanoribbons

Liang, Zhaofeng; Wang, Yao; Hua, Chenqiang; Chen, Miaogen; Zheng, Jianguo; Tai, Renzhong; Lu, Yunhao; Song, Fei

doi:10.1039/c9nr04112e

Cited by 13 publications

(7 citation statements)

References 28 publications

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“…40,41 The PBE functional was adopted in combination with the third-generation van der Waals dispersion correction from Grimme (DFT-D3) and the projectoraugmented wave (PAW) method for atomic cores. [42][43][44] A planewave cut-off energy of 450 eV was employed, while the k-point sampling was chosen to be 3 × 3 × 1 to obtain a realistic and accurate picture of the energetics. Lattice parameters of Ag(111) and Au(111) aer optimization were found to be 2.89 Å and 2.88 Å, respectively, in good agreement with previous reports.…”

Section: Methodsmentioning

confidence: 99%

Chirality variation from self-assembly on Ullmann coupling for the DBCh adsorbate on Au(111) and Ag(111)

Wang

Liang

et al. 2023

Nanoscale Adv.

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Section: Methodsmentioning

confidence: 99%

Chirality variation from self-assembly on Ullmann coupling for the DBCh adsorbate on Au(111) and Ag(111)

Wang

Liang

et al. 2023

Nanoscale Adv.

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“…Simultaneously, both atoms at the beginning and end of the helical chain form the single Te−Te bond, which is different from the other atoms in the intermediate region, and their electronic structure differs, consequently causing the positive charge center to be unable to coincide with the negative charge center in the helical chain. 30 The asymmetric charge distribution triggers the piezoelectricity of the Te crystal only along [110]. Furthermore, when multiple helical chains form Te crystals along [110] or [100], there is a transfer of electrons mainly from the regions between the helical chains to the space closer to the atoms (Figure 3b,c).…”

Section: Resultsmentioning

confidence: 99%

“…Comprehensively, as depicted in Figure a,d, the electron density in the regions far from the Te atoms decreases when the isolated atoms form a spiral chain, and the electrons tend to gather in the space close to the atoms. Simultaneously, both atoms at the beginning and end of the helical chain form the single Te–Te bond, which is different from the other atoms in the intermediate region, and their electronic structure differs, consequently causing the positive charge center to be unable to coincide with the negative charge center in the helical chain . The asymmetric charge distribution triggers the piezoelectricity of the Te crystal only along [110].…”

Section: Resultsmentioning

confidence: 99%

Precisely Orientating Atomic Array in One-Dimension Tellurium Microneedles Enhances Intrinsic Piezoelectricity for an Efficient Piezo-Catalytic Sterilization

Lian

Liu

et al. 2023

ACS Nano

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Comprehensively understanding the interdependency between the orientated atomic array and intrinsic piezoelectricity in one-dimension (1D) tellurium (Te) crystals will greatly benefit their practical piezo-catalytic applications. Herein, we successfully synthesized the various 1D Te microneedles by precisely orientating the atomic growth orientation by tuning (100)/(110) planes ratios (Te-0.6, Te-0.3, Te-0.4) to reveal the secrets of piezoelectricity. Explicitly, the theoretical simulations and experimental results have solidly validated that the Te-0.6 microneedle grown along the [110] orientation possesses a stronger asymmetric distribution of Te atoms array causing the enhanced dipole moment and in-plane polarization, which boosts a higher transfer and separation efficiency of the electron and hole pairs and a higher piezoelectric potential under the same stress. Additionally, the orientated atomic array along the [110] has p antibonding states with a higher energy level, resulting in a higher CB potential and a broadened band gap. Meanwhile, it also has a much lower barrier toward the valid adsorption of H2O and O2 molecules over other orientations, effectively conducive to the production of reactive oxygen species (ROS) for the efficient piezo-catalytic sterilization. Therefore, this study not only broadens the fundamental perspectives in understanding the intrinsic mechanism of piezoelectricity in 1D Te crystals but also provides a candidate 1D Te microneedle for practical piezo-catalytic applications.

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“…The electronic wave functions were expanded in plane waves with the energy cutoff of 500 eV. During structure relaxation, the bottom two Au layers from substrate were fixed while all the other atoms were free to relax until the atomic force was less than 0.05 eV/Å [ 49 ].…”

Section: Methodsmentioning

confidence: 99%

Feasible Structure Manipulation of Vanadium Selenide into VSe2 on Au(111)

et al. 2022

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Vanadium diselenide (VSe2), a member of the transition metal dichalcogenides (TMDs), is proposed with intriguing properties. However, a comprehensive investigation of VSe2 (especially regarding on the growth mechanism) is still lacking. Herein, with the molecular beam epitaxy (MBE) measures frequently utilized in surface science, we have successfully synthesized the single-layer VSe2 on Au(111) and revealed its structural transformation using a combination of scanning tunneling microscopy (STM) and density functional theory (DFT). Initially, formation of the honeycomb structure is observed with the moiré periodicity, which is assigned to VSe2. Followed by stepwise annealing, defective structures with streaked patterns start to emerge due to the depletion of Se, which can be reversed to the pristine VSe2 by resupplying Se. With more V than Se deposited, a new compound that has no bulk analogue is discovered on Au(111), which could be transformed back to VSe2 after providing excessive Se. As the realization of manipulating V selenide phases is subtly determined by the relative ratio of V to Se and post-annealing treatments, this report provides useful insights toward fundamental understanding of the growth mechanism of TMDs and might promote the wide application of VSe2 in related fields such as catalysis and nanoelectronics.

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Electronic structures of ultra-thin tellurium nanoribbons

Abstract: The monolayer and bilayer tellurium nanoribbons with different edge structures have been systematically investigated by first-principles calculations, revealing diverse electronic properties with potential application for nanodevices.

Cited by 13 publications

References 28 publications

Chirality variation from self-assembly on Ullmann coupling for the DBCh adsorbate on Au(111) and Ag(111)

Chirality variation from self-assembly on Ullmann coupling for the DBCh adsorbate on Au(111) and Ag(111)

Precisely Orientating Atomic Array in One-Dimension Tellurium Microneedles Enhances Intrinsic Piezoelectricity for an Efficient Piezo-Catalytic Sterilization

Feasible Structure Manipulation of Vanadium Selenide into VSe2 on Au(111)

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