Effect of cation substitution on electronic band structure of ZnGeAs2 pnictides: A mBJLDA approach

Saini, Hardev S.; Singh, Mukhtiyar; Reshak, A.H.; Kashyap, Manish K.

doi:10.1016/j.jallcom.2011.12.129

Cited by 35 publications

(14 citation statements)

References 28 publications

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“…The calculated value of energy gap (E g ) is also listed inTable 1. Our calculated value of E g is underestimated in comparison to the experimental values 1.07 and 1.15 eV[3,8]. It is important to mention that DFT calculation always gives the underestimated values of band gap which can be made equal to experimental value using scissor correction.Fig.…”

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confidence: 51%

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Theoretical investigations of structural, electronic and optical properties of ZnGeAs<inf>2</inf> under different pressures

Tripathy

Kuḿar

2013

2013 International Conference on Microwave and Photonics (ICMAP)

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The plane wave pseudo-potential method within density functional theory (DFT) has been used to investigate the structural, electronic and optical properties of ZnGeAs 2 chalcopyrite semiconductor. The lattice constants are calculated from the optimized unit cells and compared with the experimental values. The band structure, total density of states (TDOS) and partial density of states (PDOS) have been discussed. The optical properties such as dielectric function, refractive index, optical reflectivity, extinction coefficient, electron energy loss spectrum and absorption spectra have been studied under three different hydrostatic pressures 0, 20 and 40 GPa in the energy range 0-20 eV. The calculated values of all parameters are compared with the available experimental values and the values reported by different workers. A fairly good agreement has been found between them.

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confidence: 51%

“…It has potential applications in photovoltaic solar cells, infrared detectors, light emitting devices, semiconductor lasers and optical parametric oscillators [2,3]. Recently, Kumar et al have explained the various linear [4][5][6] and nonlinear [7] properties of chalcopyrite semiconductors using plasma oscillation theory of solids.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigations of structural, electronic and optical properties of ZnGeAs<inf>2</inf> under different pressures

Tripathy

Kuḿar

2013

2013 International Conference on Microwave and Photonics (ICMAP)

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“…So, this semilocal orbital independent mBJ potential could catch the essentials of orbital dependent potentials (hybrid functionals) and predicts the energy bands more accurately such that calculated band gap of the materials comes to be out in good agreement with experiments [23][24] . That is why, the XC potential is selected in such a manner.…”

Section: Theoretical Approachmentioning

confidence: 75%

Advanced band structure and optical properties of disordered ZnCdTe2 within mBJLDA approach

2017

JCBSC

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An ab-initio report on the electronic, structural and optical properties of pristine and disordered ZnCdTe2 compound is presented. For the exchange-correlation potential, modified Becke Johnson potential (mBJ) have been used to estimate the improved band gap of ZnCdTe2-xSex (x = 0, 0.125) over generalized gradient approximation (GGA). The optical response has been explained in terms of various electronic transition. A clear anisotropy for dielectric function response is observed along basal plane and z-axis in pristine and disordered ZnCdTe2. Further Se-disorder onsets the increased optical transitions after fundamental absorption as evident from imaginary part of dielectric function ( ) ( 2   ) spectra.

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“…The crystal structure and phonon structure analysis have been carried out using X-ray diffraction and Raman Spectroscopy by Pena-Pedraza et al [6]. The full potential linear augmented plane wave plus local orbit (FP-LAPW+lo) method has been used to find out the reflectivity spectra of ZnXP 2 (X = Si, Ge, Sn) semiconductors [7], electronic properties of ASiAs 2 (A = Zn, Cd) compounds [8], and the effect of cations on band structure of ZnGeAs 2 pnictides [9]. First principle calculations have been carried out to describe the magnetic properties of Mn-doped II-IV-V 2 semiconductors [10] and electronic properties of II-IV-V 2 (II = Be, Mg, Zn, Cd; IV = Si, Ge, Sn; V = P, As) semiconductors [11,12].…”

Section: Introductionmentioning

confidence: 99%

First-principle calculations of the electronic, optical and elastic properties of ZnSiP2 semiconductor

Kuḿar

Tripathy

2014

Journal of Alloys and Compounds

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Effect of cation substitution on electronic band structure of ZnGeAs2 pnictides: A mBJLDA approach

Cited by 35 publications

References 28 publications

Theoretical investigations of structural, electronic and optical properties of ZnGeAs<inf>2</inf> under different pressures

Theoretical investigations of structural, electronic and optical properties of ZnGeAs<inf>2</inf> under different pressures

Advanced band structure and optical properties of disordered ZnCdTe2 within mBJLDA approach

First-principle calculations of the electronic, optical and elastic properties of ZnSiP2 semiconductor

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