Dynamical and anisotropic behavior of the MSiP2 (M=Be, Mg, Cd, Zn and Hg) compounds

Ouahrani, Tarik; Çiftçi, Y.Ö.; Mebrouki, M.

doi:10.1016/j.jallcom.2014.04.172

Cited by 30 publications

(12 citation statements)

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“…Further, MgSiP 2 is comprised of a tetragonal chalcopyrite structure, which is similar to the triple diamond‐derived structure, and this is dynamically stable 7 . In the last decade, MgSiP 2 has been explored extensively due to its wide and direct bandgap nature 7–13 . Basalaev et al 9 have performed the pseudopotential calculation to determine the electronic structure of ASiP 2 (A═Mg, Zn, Cd) compounds using density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

“…7 In the last decade, MgSiP 2 has been explored extensively due to its wide and direct bandgap nature. [7][8][9][10][11][12][13] Basalaev et al 9 have performed the pseudopotential calculation to determine the electronic structure of ASiP 2 (A═Mg, Zn, Cd) compounds using density functional theory (DFT). The effect of pressure on structural, electronic, optical, thermodynamic, and elastic properties of XSiP 2 (X═Be, Mg, Cd, Zn, Hg) has been explored by Ouahrani and his group.…”

Section: Introductionmentioning

confidence: 99%

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First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

Khan

Ahuja

Soni

et al. 2021

Intl J of Energy Research

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Summary In this paper, we present the first principle investigations for structural and optoelectronic properties of pure, n‐type, p‐type, and co‐doped MgSiP2 chalcopyrite compounds. To examine the structural and optoelectronic response, density functional theory (DFT) as embodied in Wien2k method is utilized. Within DFT, we have considered the exchange correlation functional prescribed by Perdew‐Burke‐Ernerhof generalized gradient approximation and Tran‐Blaha modified Becke Johnson for all computation presented in this paper. The results obtained from present calculations are in well reconciliation with previously reported experimental and theoretical data for pure compound, which affirms the accuracy of present computations. The electronic responses of all compounds are investigated through the crystal structure, energy band structure, and density of states. Optical responses of studied compounds are explained in terms of dielectric tensor, absorption, reflectivity, and refractivity spectra. Drastic change in energy band gap from pure (2.04 eV) to co‐doped compound (0.30 eV) is observed. The obtained band gaps and absorption range confirm the utility of these compounds in photovoltaic application.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

Khan

Ahuja

Soni

et al. 2021

Intl J of Energy Research

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“…The semiconducting behavior in such compounds can be induced by keeping an average of four valence electrons per atomic site by ordered substitutions of groups I and III for group II, following the Grimm‐Sommerfeld rule 4 . The members of semiconducting chalcopyrite structure are considered as natural candidates for optoelectronic, spintronic and photovoltaic applications, due to their wide spectrum of physical properties 5‐25 . According to Grimm‐Sommerfield rule, the semi conductivity in such compounds can be achieved by ordered substitutions of groups II and IV for group III.…”

Section: Introductionmentioning

confidence: 99%

Proposal of new stable ABC ₂ type ternary semiconductor pnictides K ₃ Cu ₃ P ₂ and K ₃ Ni ₃ P ₂

2020

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Summary The ABC2 type ternary semiconductors have attracted much attention owing to their increasing fundamental and technological interest in optoelectronic, thermoelectric and nuclear detector applications. In this paper, using first‐principles methods, we first time reported on structural, optoelectronic, and thermophysical properties of two newly designed ABC2 type ternary semiconductor pnictides namely, K3Cu3P2 and K3Ni3P2. For the comparative analysis of the properties derived from density‐functional‐theory, we employed the most accurate full‐potential linearized augmented plane wave method. To count for electronic correlation and exchange interactions in compounds K3Cu3P2 and K3Ni3P2, we employed modified‐Becke‐Johnson potential and generalized‐gradient‐approximation (GGA) subjected to Hubbard potential U in the form of GGA + U method, respectively. Both the compounds are found to be stable mechanically and thermodynamically, and hence could be synthesized. From the calculated electronic band structures we predict direct band gap semiconducting nature of the compounds with band gap values of order 1.7 eV (spin up)and 1.82 eV (spin down)for K3Ni3P2 and 1.8 eV for K3Cu3P2. The density of states revealed that Ni‐3d and Cu‐3d states contribute mainly in the valence band of the compounds, having moderate spin symmetry in up and down spin polarized states. The calculated optical band gap for K3Ni3P2 is 1.9 eV (spin up) and 1.88 eV (spin down); while for K3Cu3P2 it is 1.8 eV. The optical spectra also showed that the main peak occurred due to hybridization of Ni/Cu‐d states. The optical dispersive spectra exhibit that both materials are efficient absorbers of photons in the UV region. On the other hand, the value of reflectivity is low in IR to visible region, while strong reflectivity is observed in UV part of the spectrum. To investigate the magnetic nature, the computed cell magnetic moment for K3Ni3P2 is 3.0 μB. As such, these materials are suitable in thermophysical and optoelectronic devise applications.

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“…However, , this means that the response to uniaxial strain in the z -axis is not negligible. The estimation of linear compressibility [ 57 ] is found to be equal to = 11.578 TPa , twice more important than in the xy directions. This result justified the choice to apply the strain along the z -axis.…”

Section: Resultsmentioning

confidence: 99%

Enhancement of optoelectronic properties of layered MgIn$$_{2}$$Se$$_{4}$$ compound under uniaxial strain, an ab initio study

Rerbal

Ouahrani

2021

Eur. Phys. J. B

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We argue that tuning the structure of a semiconductor offers abundant scope for use in a number of applications. In this work, by means of comprehensive density functional theory computations, we demonstrated that layered MgIn Se could be a promising candidate for future electronic and optoelectronic technologies. To do this task, we have applied a uniaxial strain in the z -direction. The results show that MgIn Se can support only a of deformation without losing its dynamical stability. However, we showed that the effect of strain strongly affects the bonding pattern, which tends to increase the bandgap value. Both the charge density and noncovalent interactions were analyzed to understand this behavior. In addition, we saw that the application of non-hydrostatic pressure also enhanced the photocatalytic/optoelectronic performance of the investigated material, offering useful insights into layered MgIn Se for future development in this area.

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Dynamical and anisotropic behavior of the MSiP2 (M=Be, Mg, Cd, Zn and Hg) compounds

Cited by 30 publications

References 35 publications

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

Proposal of new stable ABC ₂ type ternary semiconductor pnictides K ₃ Cu ₃ P ₂ and K ₃ Ni ₃ P ₂

Enhancement of optoelectronic properties of layered MgIn$$_{2}$$Se$$_{4}$$ compound under uniaxial strain, an ab initio study

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Dynamical and anisotropic behavior of the MSiP2 (M=Be, Mg, Cd, Zn and Hg) compounds

Cited by 30 publications

References 35 publications

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP 2

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP 2

Proposal of new stable ABC 2 type ternary semiconductor pnictides K 3 Cu 3 P 2 and K 3 Ni 3 P 2

Enhancement of optoelectronic properties of layered MgIn$$_{2}$$Se$$_{4}$$ compound under uniaxial strain, an ab initio study

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Product

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First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP ₂

Proposal of new stable ABC ₂ type ternary semiconductor pnictides K ₃ Cu ₃ P ₂ and K ₃ Ni ₃ P ₂