scholarly journals Octahedral connectivity and its role in determining the phase stabilities and electronic structures of low-dimensional, perovskite-related iodoplumbates

APL Materials ◽  
2018 ◽  
Vol 6 (11) ◽  
pp. 114202 ◽  
Author(s):  
Zeyu Deng ◽  
Gregor Kieslich ◽  
Paul D. Bristowe ◽  
Anthony K. Cheetham ◽  
Shijing Sun
Keyword(s):  
Electronic Structures ◽  
Low Dimensional

Tetragonal and trigonal Mo2B2 monolayers: two new low-dimensional materials for Li-ion and Na-ion batteries

2019 ◽  
Vol 21 (9) ◽  
pp. 5178-5188 ◽  
Author(s):  
Tao Bo ◽  
Peng-Fei Liu ◽  
Junrong Zhang ◽  
Fangwei Wang ◽  
Bao-Tian Wang
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Structure Prediction ◽  
Lattice Dynamics ◽  
Anode Materials ◽  
Crystal Structure Prediction ◽  
Prediction Technique ◽  
Li Ion ◽  
Low Dimensional ◽  
Low Dimensional Materials

In this study, we report two new Mo2B2 monolayers and investigate their stabilities, electronic structures, lattice dynamics, and properties as anode materials for energy storage by using the crystal structure prediction technique and first-principles method.

Electronic structures and low-dimensional magnetic properties of the ordered rocksalt oxidesNa3Cu2SbO6andNa2Cu2TeO6

2007 ◽  
Vol 76 (10) ◽  
Author(s):  
Shahab Derakhshan ◽  
Heather L. Cuthbert ◽  
John E. Greedan ◽  
Badiur Rahaman ◽  
Tanusri Saha-Dasgupta
Keyword(s):  
Magnetic Properties ◽  
Electronic Structures ◽  
Low Dimensional

Electronic structures of lead iodide based low-dimensional crystals

2003 ◽  
Vol 67 (15) ◽  
Author(s):  
T. Umebayashi ◽  
K. Asai ◽  
T. Kondo ◽  
A. Nakao
Keyword(s):  
Electronic Structures ◽  
Lead Iodide ◽  
Low Dimensional

Lead-free low-dimensional tin halide perovskites with functional organic spacers: breaking the charge-transport bottleneck

2019 ◽  
Vol 7 (28) ◽  
pp. 16742-16747 ◽  
Author(s):  
Ming-Gang Ju ◽  
Jun Dai ◽  
Liang Ma ◽  
Yuanyuan Zhou ◽  
Wanzhen Liang ◽  
...  
Keyword(s):  
Charge Transport ◽  
Electronic Structures ◽  
Band Alignment ◽  
Lead Free ◽  
Type Ii ◽  
Organic Species ◽  
New Family ◽  
Halide Perovskites ◽  
Low Dimensional

A new family of 2D OIHPs that may potentially break the charge-transport ‘bottleneck’ are designed by introducing π-conjugation organic species as the spacers. Their electronic structures are predicted to exhibit type-II band alignment.

scholarly journals Determining dimensionalities and multiplicities of crystal nets

2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Hao Gao ◽  
Junjie Wang ◽  
Zhaopeng Guo ◽  
Jian Sun
Keyword(s):  
Electronic Structures ◽  
High Throughput Screening ◽  
Screening Methods ◽  
Quotient Graph ◽  
The Past ◽  
Selective Catalysis ◽  
Low Dimensional ◽  
Crystallography Open Database ◽  
Low Dimensional Materials ◽  
Significant Attention

Abstract Low-dimensional materials have attracted significant attention over the past decade. To discover new low-dimensional materials, high-throughput screening methods for structures with target dimensionality have been applied in different materials databases. For this purpose, the reliability of dimensionality identification is therefore highly important. In this work, we find that the existence of self-penetrating nets may lead to incorrect results by previous methods. Instead of this, we use the quotient graph to analyse the topologies of structures and compute their dimensionalities. Based on the quotient graph, we can calculate not only the dimensionality but also the multiplicity of self-penetrating structures. As a demonstration, we screened the Crystallography Open Database using the method and find hundreds of structures with different dimensionalities and high multiplicities up to 11. Some of the self-penetrating materials may have application values in gas storage, selective catalysis or photocatalysis because of their high gas sorption capacities and various electronic structures.

Interface engineering in low-dimensional bismuth-based materials for photoreduction reactions

2021 ◽  
Author(s):  
Jun Xiong ◽  
Jun Di ◽  
Huaming Li
Keyword(s):  
Electronic Structures ◽  
Interface Engineering ◽  
Low Dimensional ◽  
Activity Optimization

Interface engineering over low-dimensional bismuth-based materials for photoreduction activity optimization via tuning the fine geometric and electronic structures is reviewed.

scholarly journals STRUCTURAL AND ELECTRONIC PROPERTIES OF AL NANOWIRES: AN AB INITIO PSEUDOPOTENTIAL STUDY

2002 ◽  
Vol 01 (02) ◽  
pp. 159-169 ◽  
Author(s):  
JIN-CHENG ZHENG ◽  
HUI-QIONG WANG ◽  
A. T. S. WEE ◽  
C. H. A. HUAN
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structures ◽  
Critical Role ◽  
Structural Phase ◽  
Density Functionals ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Low Dimensional ◽  
The Relationship

The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles of 140° and 60°. The evolution of electronic structures of the Al chain as a function of structural phase transition has been investigated. The relationship between electronic structure and geometric stability is also discussed. The 2p bands in the Al nanowire are shown to play a critical role in its stability. The effects of density functionals (GGA and LDA) on cohesive energy and bond length of Al nanostructures (dimer, chains, and monolayers) are also examined. The link between low dimensional 0D structure (dimer) to high dimensional 3D bulk Al is estimated. An example of optimized tip-suspended finite atomic chain is presented to bridge the gap between hypothetical infinite chains and experimental finite chains.

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