Mechanical stability and optoelectronic behavior of BeXP2 (X=Si and Ge) chalcopyrite

Gani, A.; Cheref, O.; Ghezali, M.; Rabah, M.; Djaballah, Y.; Righi, H.; Rached, D.; Belasri, A.

doi:10.1016/j.cjph.2020.01.007

Cited by 25 publications

(5 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Band structure and electronic density of states (total and partial) are the focus of this subsection. The atomic configurations are: Zn 30 (Ar 3d 10 4S 2 ), Cd 48 (Kr 4d 10 5S 2 ), Si 14 (Ne 3S 2 3P 2 ), Sn 50 (Kr 4d 10 5S 2 5P 2 ), P 15 (Ne 3S 2 3P 3 ). The experimental lattice constants (a, c), and internal parameter (u) along with the calculated lattice constant (a, c) are summarizing in Table 1.…”

Section: Electronic Propertiesmentioning

confidence: 99%

“…explain the real and imaginary parts of the electronic dielectric function ε(ω) spectrum for a radiation ranging up to 14 eV. The other optical properties including, absorption coefficient α(ω), reflectivity R(ω), extinction coefficient k(ω), refractive index n(ω), energy loss function L(ω)n [49,50] can be obtain from the ε 1 (ω) and ε 2 (ω). Fig.…”

Section: Optical Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Structural, electronic, and optoelectronic properties of XYZ2 (X=Zn,Cd; Y=Si,Sn; Z=pnicogens) Chalcopyrite compounds: First-principles calculations

Jabbar

Reshak

2023

ETN

View full text Add to dashboard Cite

Structural, optoelectronic and electronic characteristics of the semiconductor chalcopyrite XYZ2 (X=Zn, Cd; Y=Si, Sn; Z=P) are predicted using first-principleS calculations. The (PBE-GGA) is used for the geometrical relaxation whereas the (TB-mBJ) potential is used to determine the ground state properties. The bandgap decreases by substituting Si by Sn in XYP2. The calculated energy bandgap values exhibit good consistency with experimental evidence and prior theoretical findings. The d-states of Zn and Cd contribute greatly to the density of states in XSiP2, Sn-d states are predominant in the XSnP2. Given its great reflectivity in UV region makes XYP2 good candidate for photonic and optoelectronic devices.

show abstract

Section: Electronic Propertiesmentioning

confidence: 99%

Section: Optical Propertiesmentioning

confidence: 99%

Structural, electronic, and optoelectronic properties of XYZ2 (X=Zn,Cd; Y=Si,Sn; Z=pnicogens) Chalcopyrite compounds: First-principles calculations

Jabbar

Reshak

2023

ETN

View full text Add to dashboard Cite

show abstract

“…ese ternary semiconductor compounds have been found to have excellent electronic as well as optical properties [9]; they also do not require sophisticated technologies when performing thin lm deposition since they work on the principle of majority carrier transport, where light absorption and charge separation take place in the absorber, while charge transport takes place in other layers of the optoelectronic device [10]. Among the desirable properties of ternary semiconductor compounds is the considerable wide bandgap range of 1-3 eV [11], which covers the UV-Vis region of the electromagnetic spectrum.…”

Section: Introductionmentioning

confidence: 99%

First-Principle Calculations to Investigate Structural, Electronic, Elastic, Mechanical, and Optical Properties of K2CuX (X=As, Sb) Ternary Compounds

Mbilo

Musembi

2022

Advances in Materials Science and Engineering

View full text Add to dashboard Cite

Efficient materials with good optoelectronic properties are required for the good performance of photovoltaic devices. In this work, we present findings of a theoretical investigation of the structural, electronic, elastic, mechanical, and optical properties of K2CuX (X = As, Sb) ternary compounds. The computations were carried out by using the density functional theory (DFT) formalism as implemented in the quantum espresso (QE) software package. The calculated lattice constants of 19.1414 a.u (K2CuAs) and 20.0041 a.u (K2CuSb) are in agreement with the experimental results from the literature. The materials under study were found to have bandgaps of 1.050 eV (K2CuAs) and 1.129 eV (K2CuSb). The valence band was majorly formed by Cu-3d, As-2p, and Cu-4s states while the conduction band was majorly dominated by Cu-5p in K2CuAs, whereas in K2CuSb, the valence band was mainly formed by Cu-3d, Cu-4s, and Sb-3p states while the conduction band was majorly formed by Sb-3p and Cu-5p states. The investigated materials were found to be mechanically stable at zero pressure, ductile, and ionic. The optical absorption coefficient curves were found to cover the ultraviolet to visible (UV-Vis) regions, thus making K2CuAs and K2CuSb good UV-Vis absorbers hence their suitability for photovoltaic applications.

show abstract

“…The use of density functional theory (DFT) for the estimation of optical properties of different material has been performed by various researchers [6][7][8][9]. As the calculations of optical-function through DFT methods are well known [10][11][12][13][14], which have been used extensively now a day [6][7][8][9][10][11][12][13][14][15][16][17][18][19]. Previously, numerous computational programs were being used for simulation [20][21][22], but now an open source computational code named as Quantum espresso is available and getting popularity among the computational chemists and researchers [23].…”

Section: Introductionmentioning

confidence: 99%

DFT Calculations Using Quantum ESPRESSO for Optical and Electronic Properties of Si Crystal

Bashir

Sohail

Hassan

et al. 2022

KEM

View full text Add to dashboard Cite

The DFT calculations were performed to study the structural, electronic and optical properties of Si. The open source computer code, Quantum ESPRESSO used is for first-principles electronic structure modeling based on density functional theory. The optimized crystal lattice constant, band gap, density of states (DOS) and band structure were calculated. The calculated value of lattice constant was in good agreement with reported value. The band gap was calculated using three different pseudo potentials. The HSE hybrid functional provided best agreement of band gap calculations with literature values. The pseudo-dielectric functions was also calculated to estimate the optical properties including refractive indices, extinction coefficients, reflectivities and absorption coefficients in the spectral energy ranges from 0 eV to 10 eV.

show abstract

Mechanical stability and optoelectronic behavior of BeXP2 (X=Si and Ge) chalcopyrite

Cited by 25 publications

References 34 publications

Structural, electronic, and optoelectronic properties of XYZ2 (X=Zn,Cd; Y=Si,Sn; Z=pnicogens) Chalcopyrite compounds: First-principles calculations

Structural, electronic, and optoelectronic properties of XYZ2 (X=Zn,Cd; Y=Si,Sn; Z=pnicogens) Chalcopyrite compounds: First-principles calculations

First-Principle Calculations to Investigate Structural, Electronic, Elastic, Mechanical, and Optical Properties of K2CuX (X=As, Sb) Ternary Compounds

DFT Calculations Using Quantum ESPRESSO for Optical and Electronic Properties of Si Crystal

Contact Info

Product

Resources

About