High-pressure studies on semiconductor nanocrystals: size effects in the structural and electronic properties of solids

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

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Analysis of structural and electronic properties of NiTiZ (Z = Si, Ge, Sn and Sb) under high-pressure using ab initio calculations

Materials Today Communications ◽

10.1016/j.mtcomm.2020.101613 ◽

2020 ◽

Vol 25 ◽

pp. 101613

Author(s):

Aercio F.F. de F. Pereira ◽

S. Michielon de Souza ◽

Angsula Ghosh

Keyword(s):

High Pressure ◽

Ab Initio Calculations ◽

Ab Initio ◽

Electronic Properties ◽

Structural And Electronic Properties

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Exploring high-pressure FeB2: Structural and electronic properties predictions

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2016.03.273 ◽

2016 ◽

Vol 678 ◽

pp. 109-112 ◽

Cited By ~ 7

Author(s):

Ismail Harran ◽

Hongyan Wang ◽

Yuanzheng Chen ◽

Mingzhen Jia ◽

Nannan Wu

Keyword(s):

High Pressure ◽

Electronic Properties ◽

Structural And Electronic Properties

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An Ab-initio Study of Structural and Electronic Properties of CaTe under High Pressure

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024419110165 ◽

2019 ◽

Vol 93 (11) ◽

pp. 2226-2232

Author(s):

Cihan Kürkçü

Keyword(s):

High Pressure ◽

Ab Initio ◽

Electronic Properties ◽

Ab Initio Study ◽

Structural And Electronic Properties

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Spontaneous Appearance of Nanoclusters (Cu)n and (Cu2O)n

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2019.8363 ◽

2019 ◽

Vol 16 (8) ◽

pp. 3154-3161

Author(s):

Kulpash Iskakova ◽

Rif Akhmaltdinov ◽

Temirgali Kuketaev ◽

Esen Bidaibekov

Keyword(s):

Electronic Structure ◽

Electronic Properties ◽

Dynamic Stability ◽

Size Effects ◽

Atomic Clusters ◽

Specific Structure ◽

Model Calculations ◽

Performance Properties ◽

Structural And Electronic Properties ◽

Electron Shells

In this article, we proceed to the performance properties of the nanoclusters, referring to the already changing their properties associated with the size impact. Consideration of size effects we start to build models of nanoclusters, which reflect changes in the dynamic stability of atomic clusters, structural and electronic properties. The observed properties will be considered in comparison with model calculations and predictions. The process of formation of this cluster is accompanied by a discontinuity of symmetry, which can be distinguished on the specific structure of the cluster. Clusters of the (Cu)n metals should have the simplest electronic structure with one s-electron in each atom over the filled electron shells and (Cu2O)n semiconductors with more complicated p–n transition.

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