Electronic and band structure studies on In and N doped β-Ga2O3 nanostructures from first-principles calculations

First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young?s modulus, were explored. Furthermore, Cauchy pressure, Poisson?s ratio and Pugh?s criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

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Band structure engineering of monolayer MoS2 on h-BN: first-principles calculations

Journal of Physics D Applied Physics ◽

10.1088/0022-3727/47/7/075301 ◽

2014 ◽

Vol 47 (7) ◽

pp. 075301 ◽

Cited By ~ 61

Author(s):

Zongyu Huang ◽

Chaoyu He ◽

Xiang Qi ◽

Hong Yang ◽

Wenliang Liu ◽

...

Keyword(s):

Band Structure ◽

First Principles ◽

First Principles Calculations ◽

Monolayer Mos2 ◽

Structure Engineering

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A Computational and Experimental Investigation of the Phonon and Optical Properties of Au2P3

Materials ◽

10.3390/ma12040555 ◽

2019 ◽

Vol 12 (4) ◽

pp. 555 ◽

Cited By ~ 1

Author(s):

Michael Snure ◽

Timothy Prusnick ◽

Elisabeth Bianco ◽

Stefan Badescu

Keyword(s):

Band Structure ◽

First Principles ◽

Theoretical Study ◽

Narrow Band ◽

Low Frequency ◽

Future Research ◽

First Principles Calculations ◽

Raman Analysis ◽

Raman Modes ◽

Insight Into

In a combined experimental and theoretical study of gold phosphide (Au2P3), we investigate its vibrational properties, band structure, and dielectric properties, providing new insight into the properties of this underexplored material. Using a simple synthesis route, Au2P3 thin films were produced, enabling the first reported Raman analysis of this material. Coupled with first-principles calculations of these Raman modes, this analysis reveals that low-frequency vibrations are due to Au or mixed Au to P, and at higher frequencies, they are due to P vibrations. Further band structure and dielectric calculations reveal Au2P3 to be a narrow band (0.16 eV) indirect semiconductor. This work helps to fill major gaps in our understanding of key properties in this material that will benefit future research in this field.

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Electronic Structure, Effective Masses and Optical Properties of Monoclinic HfO2 from First-Principles Calculations

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.216.341 ◽

2011 ◽

Vol 216 ◽

pp. 341-344 ◽

Cited By ~ 2

Author(s):

Qi Jun Liu ◽

Zheng Tang Liu ◽

Li Ping Feng

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Band Structure ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Effective Masses ◽

Indirect Band Gap ◽

Calculated Equilibrium

Electronic structure, effective masses and optical properties of monoclinic HfO2were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The calculated equilibrium lattice parameters are in agreement with the previous works. From the band structure, the effective masses and optical properties are obtained. The calculated band structure shows that monoclinic HfO2has indirect band gap and all of the effective masses of electrons and holes are less than that of a free electron. The peaks position distributions of imaginary parts of the complex dielectric function have been explained according to the theory of crystal-field and molecular-orbital bonding.

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