Investigation of the Electronic Structures and Optical Properties of Zinc-Blende ZnS Doped with Transition Metals From a First-Principles Method

Electronic structures and optical properties of zinc-blende aluminum nitride doped with transition metals are investigated. Lu-doped system possesses the most considerate stability with the lowest formation energy of −9.033 eV compared to others. Band structures of systems are introduced to investigate a more excellent semiconductor capacity for Re-doped system with a band gap [Formula: see text] of 0.689 eV, with others having band gaps of 2.120, 2.159, 1.806, 1.837 and 0.879 eV, respectively, much smaller than that of pristine one, 3.113 eV. Moreover, absorption spectra curve reaches the lowest peak of [Formula: see text] for Os-doped system; simultaneously, the system exhibits a relatively negative reflectivity spectra and dielectric loss of 5.620 eV that are extensively expected in solar cell industry, predicting its broad scope of application prospects in photoelectric and microelectronic devices.

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Chemistry and optical properties of 4d and 5d transition metals. III. Chemistry and electronic structures of ruthenium acidonitrosylammines, [Ru(NH3)4(NO)(L)]q+1a

Inorganic Chemistry ◽

10.1021/ic50110a047 ◽

1972 ◽

Vol 11 (4) ◽

pp. 880-888 ◽

Cited By ~ 51

Author(s):

A. F. Schreiner ◽

S. W. Lin ◽

P. J. Hauser ◽

E. A. Hopcus ◽

D. J. Hamm ◽

...

Keyword(s):

Optical Properties ◽

Transition Metals ◽

Electronic Structures

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Electronic and optical properties of zinc-blende GeC by first principles study

Modern Physics Letters B ◽

10.1142/s0217984915501031 ◽

2015 ◽

Vol 29 (20) ◽

pp. 1550103

Author(s):

Jinhui Zhai ◽

Jinguang Zhai ◽

Ajun Wan

Keyword(s):

Optical Properties ◽

First Principles ◽

Density Functional ◽

Dielectric Constants ◽

Electronic And Optical Properties ◽

Optical Functions ◽

Zinc Blende ◽

The Density Functional Theory ◽

Valence Bands ◽

Energy Dependent

The electronic and optical properties of zinc-blende (zb)[Formula: see text]GeC have been investigated using first principles calculations based on the density functional theory (DFT). The obtained band gap of zb–GeC is 2.30[Formula: see text]eV by means of Heyd–Scuseria–Ernzerhof (HSE) functional. We have discussed the energy-dependent optical functions including dielectric constants, refractive index, absorption, reflectivity, and energy-loss spectrum in detail. The results reveal that zb–GeC has a higher static dielectric constant compared with that of zb–SiC. The optical functions are mainly associated with the interband transitions from the occupied valence bands (VBs) Ge[Formula: see text][Formula: see text] and C[Formula: see text][Formula: see text] states to Ge[Formula: see text][Formula: see text], [Formula: see text] and C[Formula: see text][Formula: see text] states of the unoccupied conduction bands (CBs).

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First-principles determination of the electronic structures and optical properties of one-nanometer (001) and (111) Si nanowires

Physical Review B ◽

10.1103/physrevb.74.075333 ◽

2006 ◽

Vol 74 (7) ◽

Cited By ~ 26

Author(s):

Jun Li ◽

A. J. Freeman

Keyword(s):

Optical Properties ◽

First Principles ◽

Electronic Structures ◽

Si Nanowires

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Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

Journal of Materials Chemistry C ◽

10.1039/c7tc05963a ◽

2018 ◽

Vol 6 (11) ◽

pp. 2830-2839 ◽

Cited By ~ 29

Author(s):

Gul Rehman ◽

S. A. Khan ◽

B. Amin ◽

Iftikhar Ahmad ◽

Li-Yong Gan ◽

...

Keyword(s):

Optical Properties ◽

Material Properties ◽

First Principles ◽

Electronic Structures ◽

Van Der Waals ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

First Principles Calculations ◽

Van Der Waals Heterostructures ◽

Metal Dichalcogenides

Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

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First-principles calculation to investigate structural, electronic and optical properties of transition-metals intercalated bilayer SnS2

Surfaces and Interfaces ◽

10.1016/j.surfin.2021.101545 ◽

2021 ◽

pp. 101545

Author(s):

M.E.A. Miloudi ◽

Y. Liu ◽

Y. Ge ◽

Y. Ren ◽

O. Ouadah

Keyword(s):

Optical Properties ◽

Transition Metals ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Optical Properties

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Electronic and optical properties of hydrogen-terminated biphenylene nanoribbon：a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d1cp04481h ◽

2021 ◽

Author(s):

Hong Shen ◽

Riyi Yang ◽

Kun Xie ◽

Zhiyuan Yu ◽

Yuxiang Zheng ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculation ◽

Electronic And Optical Properties ◽

First Principles Study

The electronic structures and optical properties of novel 2D biphenylene and hydrogen-terminated nanoribbons of different widths which are cut from a layer of biphenylene were explored by first-principles calculation. The...

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