Correlation between ionic charge and the optical properties of zinc blende and complex crystal structured solids

Verma, Ajay Singh

doi:10.1002/pssb.200844242

Cited by 33 publications

(7 citation statements)

References 31 publications

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“…(2). My calculated values of n are listed in Table 1 and compared with other theoretical data [17], [21], [22]. As can be seen from Table 1, my calculated values of n are in very good agreement with the theoretical ones (3.05) reported in Ref.…”

Section: Optical Propertiessupporting

confidence: 76%

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Correlation study of optical, mechanical and thermal properties of BAs material and its experimental energy gap

Daoud

2017

IJPR

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The object of this work is to study the correction between the optical, mechanical and thermal properties of boron arsenide (BAs) material and its experimental optical energy gap. The index of refraction, the high-frequency dielectric constant, the optical electronegativity, the bulk modulus, the micro-hardness, the plasmon energy, the Debye temperature, the melting temperature and the electronic polarizability of BAs were estimated from its energy gap. The results obtained are analyzed in comparison with available experimental and other theoretical data. My obtained results of the reflective index and the dielectric constant agree well with other theoretical data; whereas the bulk modulus, the microhardness, the Debye temperature, and the melting temperature are slightly lower than the experimental and other theoretical data. The electronic polarizability is slightly different than other theoretical ones from the literature.

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Section: Optical Propertiessupporting

confidence: 76%

“…(5), our calculated values of ɛ are 9.66 and 9.91 respectively. They are also listed in Table 1 and compared with other theoretical data [17], [21], [22], [24][25][26]. As can be seen from …”

Section: Optical Propertiesmentioning

confidence: 97%

Correlation study of optical, mechanical and thermal properties of BAs material and its experimental energy gap

Daoud

2017

IJPR

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“…A direct band gap of 0.46 eV, which is very close to the experimentally measured value of 0.40 eV, was obtained. We have compared electronic, optical and elastic properties with the calculated values of theoretical models [13,28,29,36,50,51]. The values are in good agreement with the proposed method and theoretical models.…”

Section: Discussionmentioning

confidence: 54%

“…The refractive index (n) of these compounds can also be evaluated by using the relation given by Verma et al [36] for chalcopyrites as follows,…”

Section: Electronic and Optical Propertiesmentioning

confidence: 99%

Theoretical investigation of fundamental inherent physical and optoelectronic properties of ZnSnSb2 chalcopyrite semiconductor

Tomar

Bhardwaj²,

Gupta

et al. 2020

EEJP

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Here in, we have investigated fundamental inherent physical properties like as structural, electronic, optical, elastic, thermal etc of the ZnSnSb2 by using the accurate full potential linearized augmented plane wave (FP-LAPW) method. These materials have higher energy gaps and lower melting points as compared to their binary analogues, because of which they are considered to be important in crystal growth studies and device applications. For structural properties, the minimization has been done in two steps, first parameter u is minimized by the calculation of the internal forces acting on the atoms within the unit cell until the forces become negligible, for this MINI task is used, which is included in the WIEN2K code. Second, the total energy of crystal is calculated for a grid of volume of the unit cell (V) and c/a values. Five values of c/a are used for each volume and a polynomial is fitted to the calculated energies to calculate the best c/a ratio. We have presented the electronic and optical properties with the recently developed density functional of Tran and Blaha. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, were calculated for photon energies up to 40 eV. We have used WC and TB-mBJ exchange correlation potential for these properties and yield a direct band gap of 0.46 eV for this material and the obtained electronic band gap matches well with the experimental data. The TB-mBJ potential gives results in good agreement with experimental values that are similar to those produced by more sophisticated methods, but at much lower computational costs. The main peaks of real part of the electronic dielectric function ε1(ω) which is mainly generated by electronic transition from the top of the valence band to the bottom of conduction band, occurs at 1.59 eV and ε1(ω) spectra further decreases up to 4.99 eV. The imaginary part of the electronic dielectric constant ε2(ω) is the fundamental factor of the optical properties of a material. The proposed study shows that the critical point of the ε2(ω) occurs at 0.42 eV, which is closely related to the obtained band gap value 0.46 eV. The maximum reflectivity occurs in region 3.74-11.33 eV. This material has non-vanishing conductivity in the visible light region (1.65 eV-3.1 eV), the main peak occurs at 3.80 eV, which fall in the UV region. The elastic constants at equilibrium in BCT structure have also determined. The elastic stiffness tensor of chalcopyrite compounds has six independent components, because of the symmetry properties of the space group, namely C11, C12, C13, C33, C44 and C66 in Young notation. The thermal properties such as thermal expansion, heat capacity, Debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures and pressures and the silent results were interpreted. To determine the thermodynamic properties through the quasi-harmonic Debye model, a temperature range 0 K 500 K has been taken. The pressure effects are studied in the 0–7 GPa range. Similar trends have been observed in the considered temperature range, but above 600 K trends get disturbed which may be due to melting of material. Based on the semi-empirical relation, we have determined the hardness of the materials, which attributed to different covalent bonding strengths. Most of the investigated parameters are reported for the first time.

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“…The greater the opposition of a solid to deformation, the higher would be its elasticity. Verma and Sharma [10][11][12] have recently calculated the electronic, mechanical, and optical properties of semiconductors and insulators with the help of ionic charge theory of solids. No attempt has been made in this direction to correlate bulk modulus with the electronegativity and principal quantum number of valence electrons in atom forming the compounds.…”

Section: Introductionmentioning

confidence: 99%

An Empirical Bulk Modulus Model of Ternary Chalcopyrite Structure Solids

2017

RJC

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A simple empirical relation has been proposed to estimate the bulk modulus (B) of ternary chalcopyrite structure solids of I-II-VI, II-IV-V type from the electronegativies of the constituent atoms and the principal quantum number of atoms of the compounds. The present relation is based on chemical bonding model. The electronegativity and principal quantum number determine the chemical bonding of constituent atoms of compounds. The chemical bonding of compounds is the starting point of the stability of compound which is based on the minimum energy principle. In this study, the ground state property like bulk modulus has been correlated with the nature of bonding of materials. The combination of electronegativity and principal quantum number gives a good account of bonding of ternary chalcopyrite structure solids. These two parameters provide a reliable guide to the structural stability of chalcopyrite structure solids. The computed values for bulk modulus are found to be good agreement with the known ones, the comparison between our present values and the ones in the literature is also given.

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Correlation between ionic charge and the optical properties of zinc blende and complex crystal structured solids

Cited by 33 publications

References 31 publications

Correlation study of optical, mechanical and thermal properties of BAs material and its experimental energy gap

Correlation study of optical, mechanical and thermal properties of BAs material and its experimental energy gap

Theoretical investigation of fundamental inherent physical and optoelectronic properties of ZnSnSb2 chalcopyrite semiconductor

An Empirical Bulk Modulus Model of Ternary Chalcopyrite Structure Solids

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