Design principle of half-sandwich type erbium single-ion magnets through crystal field engineering: a combined magnetic and electronic structure study

2019 ◽  
Vol 48 (28) ◽  
pp. 10407-10411 ◽  
Author(s):  
Yin-Shan Meng ◽  
Mu-Wen Yang ◽  
Ling Xu ◽  
Jin Xiong ◽  
Ji-Yun Hu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Crystal Field ◽  
High Performance ◽  
Design Principle ◽  
Structure Study ◽  
Sandwich Type ◽  
Half Sandwich

In this work, we demonstrated the design principle for high-performance erbium-based single-ion magnets (SIMs) by comparing two half-sandwich type erbium complexes.

Tuning the electronic structure of NiMoO4 by coupling with SnO2 for high-performance hybrid supercapacitors

2021 ◽  
Vol 409 ◽  
pp. 128297
Author(s):  
Ye Zeng ◽  
Jizhang Liao ◽  
Binbin Wei ◽  
Zheng Huang ◽  
Weijie Zhu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Performance ◽  
Hybrid Supercapacitors

Electronic structure engineering of tin telluride through co-doping of bismuth and indium for high performance thermoelectrics: a synergistic effect leading to a record high room temperature ZT in tin telluride

2019 ◽  
Vol 7 (16) ◽  
pp. 4817-4821 ◽  
Author(s):  
U. Sandhya Shenoy ◽  
D. Krishna Bhat
Keyword(s):  
Electronic Structure ◽  
Synergistic Effect ◽  
Band Gap ◽  
High Performance ◽  
Room Temperature ◽  
Band Offset ◽  
Valence Band Offset ◽  
Co Doping ◽  
Tin Telluride ◽  
Structure Engineering

Resonance states due to Bi and In co-doping, band gap enlargement, and a reduced valence-band offset in SnTe lead to a record high room-temperature ZT.

scholarly journals Electronic Structure Study of Divanadium Complexes with Rigid Covalent Coordination: Potential Molecular Qubits with Slow Spin Relaxation

2021 ◽  
Author(s):  
Stephen Sproules
Keyword(s):  
Electronic Structure ◽  
Spin Relaxation ◽  
Ground State ◽  
Electronic Structures ◽  
Structure Study ◽  
Ligand Shell

The electronic structures of homovalent [V2(μ-S2)2(R2dtc)4] (R = Et, iBu) and mixed-valent [V2(μ-S2)2(R2dtc)4]+ are reported here. The soft-donor, eight-coordinate ligand shell combined with the fully delocalised ground state provides a...

Theory Of 3d Transition Metal Defects In 3C SiC

1996 ◽  
Vol 442 ◽  
Author(s):  
Harald Overhof
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Properties ◽  
Crystal Field ◽  
High Spin ◽  
Crystal Field Splitting ◽  
Large Crystal ◽  
Field Splitting ◽  
Vacancy Model ◽  
The Difference

AbstractThe electronic properties of 3d transition metal (TM) defects located on one of the four different tetrahedral positions in 3C SiC are shown to be quite site-dependent. We explain the differences for the 3d TMs on the two substitutional sites within the vacancy model: the difference of the electronic structure between the carbon vacancy VC and the silicon vacancy VSi is responsible for the differences of the 3d TMs. The electronic properties of 3d TMs on the two tetrahedral interstitial sites differ even more: the TMs surrounded tetrahedrally by four Si atoms experience a large crystal field splitting while the tetrahedral C environment does not give rise to a significant crystal field splitting at all. It is only in the latter case that high-spin configurations are predicted.

scholarly journals A Study of Interfacial Electronic Structure at the CuPc/CsPbI2Br Interface

Crystals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 547
Author(s):  
Zengguang Tang ◽  
Liujiang Zhang ◽  
Zhenhuang Su ◽  
Zhen Wang ◽  
Li Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
High Performance ◽  
Energy Gap ◽  
Hole Transport ◽  
Hole Injection ◽  
Band Bending ◽  
Valance Band Maximum ◽  
Interfacial Electronic Structure

In this article, CsPbI2Br perovskite thin films were spin-coated on FTO, on which CuPc was deposited by thermal evaporation. The electronic structure at the CsPbI2Br/CuPc interface was examined during the CuPc deposition by in situ X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS) measurements. No downward band bending was resolved at the CsPbI2Br side, whereas there is ~0.23 eV upward band bending as well as a dipole of ~0.08 eV identified at the molecular side. Although the hole injection barrier as indicated by the energy gap from CsPbI2Br valance band maximum (VBM) to CuPc highest occupied molecular orbital (HOMO) was estimated to be ~0.26 eV, favoring hole extraction from CsPbI2Br to CuPc, the electron blocking barrier of ~0.04 eV as indicated by the offset between CsPbI2Br conduction band minimum (CBM) and CuPc lowest unoccupied molecular orbital (LUMO) is too small to efficiently block electron transfer. Therefore, the present experimental study implies that CuPc may not be a promising hole transport material for high-performance solar cells using CsPbI2Br as active layer.

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