scholarly journals Structural, Electronic, and Optical Properties of p-Type Semiconductors Cu2O and ZnRh2O4: A Self-Consistent Hybrid Functional Investigation

2021 ◽  
Vol 2 (4) ◽  
pp. 504-510
Author(s):  
Daniel Fritsch
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Hybrid Functional ◽  
Electronic And Optical Properties ◽  
Conducting Oxides ◽  
Hartree Fock ◽  
Self Consistent ◽  
Potential Applications ◽  
Functional Investigation ◽  
P Type

The p-type semiconductors Cu2O and ZnRh2O4 have been under investigation for potential applications as transparent conducting oxides. Here, we re-evaluate their structural, electronic, and optical properties by means of first-principles calculations employing density functional theory and a recently introduced self-consistent hybrid functional approach. Therein, the predefined fraction α of Hartree–Fock exact exchange is determined self-consistently via the inverse of the dielectric constant ε∞. The structural, electronic, and optical properties will be discussed alongside experimental results, with a focus on possible technological applications.

Density functional investigation of structural, electronic and optical properties of Ge-doped ZnO

2011 ◽  
Vol 406 (20) ◽  
pp. 3926-3930 ◽  
Author(s):  
Ying-bo Lv ◽  
Ying Dai ◽  
Kesong Yang ◽  
Zhenkui Zhang ◽  
Wei Wei ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Electronic And Optical Properties ◽  
Doped Zno ◽  
Functional Investigation

scholarly journals First Principles Study on Electronic and Optical Properties of Quinary Copper-based Sulfides and Selenides Cu2HgGe(S1-xSex)4

2021 ◽  
Vol 37 (1) ◽  
Author(s):  
Pham Dinh Khang ◽  
Vo Duy Dat ◽  
Dang Phuc Toan ◽  
Vu Van Tuan
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Density Functional ◽  
Hybrid Functional ◽  
Electron Hole ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Pair Separation ◽  
Electron Hole Pair ◽  
Band Transition

Electronic and optical properties of Cu2HgGe(S1-xSex)4 compounds (x = 0, 0.25, 0.5, 0.75, and 1) were revealed by density functional theory (DFT), in which the Heyd-Scuseria-Ernzerhof hybrid functional was used. Dependence of band gap on the Se constituent in Cu2HgGe(S1-xSex)4 was reported. The substitution of Se element basically cause a slightly lattice expansion and minor change of the band gap. Meanwhile, the overlap of Cu and S/Se states becomes more dense leading to better electron/hole pair separation and inter-band transition of photo-excited electrons. The Cu2HgGe(S0.75Se0.25)4 compound was predicted to be very promising absorber due to the low band gap, high absorption rate, and low reflectivity in the incoming light energy range from 0 eV to 2 eV.    

FIRST PRINCIPLES STUDY ON ELECTRONIC AND OPTICAL PROPERTIES OF Al-DOPED γ-Ge3N4

2012 ◽  
Vol 26 (32) ◽  
pp. 1250200 ◽  
Author(s):  
Y. C. DING ◽  
A. P. XIANG ◽  
X. H. ZHU ◽  
J. LUO ◽  
X. F. HU
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Dielectric Behavior ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Electronic And Optical Properties ◽  
Plane Wave Method ◽  
First Principles Study ◽  
Potential Applications ◽  
P Type

First principles study of the structural, electronic and optical properties of Al -doped γ- Ge 3 N 4 with different concentration has been reported using the pseudo-potential plane wave method within the generalized gradient approximation (GGA). The binding energy and the formation energy suggest that Aluminum (Al) impurities prefer to substitute Ge at octahedral sites. Different doping concentrations are considered and the corresponding density of states (DOS) are analyzed. Calculated DOS indicates that there are holes in the top of the valance band after doping, meaning a p-type doping. We study the complex dielectric function, the absorption coefficient, and the electron energy loss spectra. It is demonstrated that for the low Al concentration, the material exhibits the dielectric behavior and for the high Al concentration, the material has possibilities to exhibit some metallic behavior. The γ- Ge 3 N 4 doped with Al has a much higher static dielectric constant than undoped γ- Ge 3 N 4, implying its potential applications in electronics and optics.

First principles calculation of structural, electronic and optical properties of (001) and (110) growth axis (InN)/(GaN)n superlattices

2021 ◽  
Vol 67 (1 Jan-Feb) ◽  
pp. 7
Author(s):  
B. Bachir Bouiadjra ◽  
N. Mehnane ◽  
N. Oukli
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Scale Up ◽  
Energy Scale ◽  
First Principles Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Growth Axis

Based on the full potential linear muffin-tin orbitals (FPLMTO) calculation within density functional theory, we systematically investigate the electronic and optical properties of (100) and (110)-oriented (InN)/(GaN)n zinc-blende superlattice with one InN monolayer and with different numbers of GaN monolayers. Specifically, the electronic band structure calculations and their related features, like the absorption coefficient and refractive index of these systems are computed over a wide photon energy scale up to 20 eV. The effect of periodicity layer numbers n on the band gaps and the optical activity of (InN)/(GaN)n SLs in the both  growth axis (001) and (110) are examined and compared. Because of prospective optical aspects of (InN)/(GaN)n such as light-emitting applications, this theoretical study can help the experimental measurements.

scholarly journals Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Faizan ◽  
K. C. Bhamu ◽  
Ghulam Murtaza ◽  
Xin He ◽  
Neeraj Kulhari ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Dielectric Constants ◽  
Maximum Efficiency ◽  
Exchange Potential ◽  
Double Perovskites ◽  
Electronic And Optical Properties

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

scholarly journals Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO2: A Theoretical Approach

2021 ◽  
Vol 11 (4) ◽  
pp. 1657
Author(s):  
Petros-Panagis Filippatos ◽  
Nikolaos Kelaidis ◽  
Maria Vasilopoulou ◽  
Dimitris Davazoglou ◽  
Alexander Chroneos
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Electron Transport ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Solar Spectrum ◽  
Type Conductivity ◽  
Electronic And Optical Properties ◽  
Group 6 ◽  
Visible Wavelengths

Titania (TiO2) is a key material used as an electron transport in dye-sensitized and halide perovskite solar cells due to its intrinsic n-type conductivity, visible transparency, low-toxicity, and abundance. Moreover, it exhibits pronounced photocatalytic properties in the ultra-violet part of the solar spectrum. However, its wide bandgap (around 3.2 eV) reduces its photocatalytic activity in the visible wavelengths’ region and electron transport ability. One of the most efficient strategies to simultaneously decrease its bandgap value and increase its n-type conductivity is doping with appropriate elements. Here, we have investigated using the density functional theory (DFT), as well as the influence of chromium (Cr), molybdenum (Mo), and tungsten (W) doping on the structural, electronic, and optical properties of TiO2. We find that doping with group 6 elements positively impacts the above-mentioned properties and should be considered an appropriate method for photocatalystic applications. In addition to the pronounced reduction in the bandgap values, we also predict the formation of energy states inside the forbidden gap, in all the cases. These states are highly desirable for photocatalytic applications as they induce low energy transitions, thus increasing the oxide’s absorption within the visible. Still, they can be detrimental to solar cells’ performance, as they constitute trap sites for photogenerated charge carriers.

scholarly journals Structural, elastic, vibrational, electronic and optical properties of SmFeO3 using density functional theory

2021 ◽  
pp. 413061
Author(s):  
Shahran Ahmed ◽  
Sadiq Shahriyar Nishat ◽  
Alamgir Kabir ◽  
A.K.M. Sarwar Hossain Faysal ◽  
Tarique Hasan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties
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