The Experts below are selected from a list of 141 Experts worldwide ranked by ideXlab platform

Surya Chattopadhyaya - One of the best experts on this subject based on the ideXlab platform.

  • effects of doping of Mercury Atom s on optoelectronic properties of binary zinc chalcogenides a first principle based theoretical investigation
    Journal of Alloys and Compounds, 2018
    Co-Authors: Manish Debbarma, Utpal Sarkar, Bimal Debnath, Debankita Ghosh, Sayantika Chanda, Rahul Bhattacharjee, Surya Chattopadhyaya
    Abstract:

    Abstract Effects of doping of Mercury Atom(s) on optoelectronic properties of diAtomic zinc chalcogenides are investigated theoretically by designing zinc-Mercury-chalcogenide ternary alloys in zinc-blende (B3) phase at some specific Hg-concentrations and studying their optoelectronic properties using DFT based FP-LAPW approach. The WC-GGA functional is used in computing structural properties, while the spin-orbit coupling included electronic and optical properties are calculated using TB-mBJ, EV-GGA, B3LYP and WC-GGA functionals. In addition, electronic properties of Mercury chalcogenides are calculated precisely using the GGA + U functional. The concentration dependence of lattice parameter and bulk modulus of each of the HgxZn1−xS, HgxZn1−xSe, HgxZn1−xTe alloy systems show nonlinearity. For each of the alloy systems, band gap decreases nonlinearly with increase in Hg-concentration in the unit cell and contribution from charge exchange to the band gap bowing is larger than that from each of the volume deformation and structural relaxation. The Atomic and orbital origin of electronic states in the band structure of each compound is explored from its DOS. Covalent bonding between different constituent Atoms in each compound is observed. Optical properties of each specimen are computed from the spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption coefficient and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

  • influence of doping of Mercury Atom s on optoelectronic properties of binary cadmium chalcogenides a density functional theory based investigation with different exchange correlation functionals and including spin orbit coupling
    Current Applied Physics, 2018
    Co-Authors: Manish Debbarma, Utpal Sarkar, Bimal Debnath, Debankita Ghosh, Sayantika Chanda, Rahul Bhattacharjee, Surya Chattopadhyaya
    Abstract:

    Abstract Influence of doping of Mercury Atom(s) on optoelectronic properties of binary cadmium chalcogenides have been investigated theoretically by designing the Mercury doped cadmium chalcogenide ternary alloys in B3 phase at some specific Hg-concentrations and studying their optoelectronic properties using DFT based FP-LAPW methodology. The structural properties are computed using WC-GGA, while spin-orbit coupling included electronic and optical properties are computed using TB-mBJ, EV-GGA, B3LYP and WC-GGA exchange-correlation functionals. In addition, electronic properties of Mercury chalcogenides are calculated precisely using the GGA+U functionals. The concentration dependence of lattice parameter and bulk modulus of each of the HgxCd1−xS, HgxCd1−xSe, HgxCd1−xTe alloy systems show almost linearity. For each of the alloy systems, band gap decreases almost linearly with increase in Hg-concentration in the unit cell and contribution from charge exchange to the band gap bowing is larger than that from for each of the volume deformation and structural relaxation. Also, covalent bonding exists between different constituent Atoms in each compound. Optical properties of each specimen are computed from their spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption coefficient and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

Utpal Sarkar - One of the best experts on this subject based on the ideXlab platform.

  • effects of doping of Mercury Atom s on optoelectronic properties of binary zinc chalcogenides a first principle based theoretical investigation
    Journal of Alloys and Compounds, 2018
    Co-Authors: Manish Debbarma, Utpal Sarkar, Bimal Debnath, Debankita Ghosh, Sayantika Chanda, Rahul Bhattacharjee, Surya Chattopadhyaya
    Abstract:

    Abstract Effects of doping of Mercury Atom(s) on optoelectronic properties of diAtomic zinc chalcogenides are investigated theoretically by designing zinc-Mercury-chalcogenide ternary alloys in zinc-blende (B3) phase at some specific Hg-concentrations and studying their optoelectronic properties using DFT based FP-LAPW approach. The WC-GGA functional is used in computing structural properties, while the spin-orbit coupling included electronic and optical properties are calculated using TB-mBJ, EV-GGA, B3LYP and WC-GGA functionals. In addition, electronic properties of Mercury chalcogenides are calculated precisely using the GGA + U functional. The concentration dependence of lattice parameter and bulk modulus of each of the HgxZn1−xS, HgxZn1−xSe, HgxZn1−xTe alloy systems show nonlinearity. For each of the alloy systems, band gap decreases nonlinearly with increase in Hg-concentration in the unit cell and contribution from charge exchange to the band gap bowing is larger than that from each of the volume deformation and structural relaxation. The Atomic and orbital origin of electronic states in the band structure of each compound is explored from its DOS. Covalent bonding between different constituent Atoms in each compound is observed. Optical properties of each specimen are computed from the spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption coefficient and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

  • influence of doping of Mercury Atom s on optoelectronic properties of binary cadmium chalcogenides a density functional theory based investigation with different exchange correlation functionals and including spin orbit coupling
    Current Applied Physics, 2018
    Co-Authors: Manish Debbarma, Utpal Sarkar, Bimal Debnath, Debankita Ghosh, Sayantika Chanda, Rahul Bhattacharjee, Surya Chattopadhyaya
    Abstract:

    Abstract Influence of doping of Mercury Atom(s) on optoelectronic properties of binary cadmium chalcogenides have been investigated theoretically by designing the Mercury doped cadmium chalcogenide ternary alloys in B3 phase at some specific Hg-concentrations and studying their optoelectronic properties using DFT based FP-LAPW methodology. The structural properties are computed using WC-GGA, while spin-orbit coupling included electronic and optical properties are computed using TB-mBJ, EV-GGA, B3LYP and WC-GGA exchange-correlation functionals. In addition, electronic properties of Mercury chalcogenides are calculated precisely using the GGA+U functionals. The concentration dependence of lattice parameter and bulk modulus of each of the HgxCd1−xS, HgxCd1−xSe, HgxCd1−xTe alloy systems show almost linearity. For each of the alloy systems, band gap decreases almost linearly with increase in Hg-concentration in the unit cell and contribution from charge exchange to the band gap bowing is larger than that from for each of the volume deformation and structural relaxation. Also, covalent bonding exists between different constituent Atoms in each compound. Optical properties of each specimen are computed from their spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption coefficient and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

Rahul Bhattacharjee - One of the best experts on this subject based on the ideXlab platform.

  • effects of doping of Mercury Atom s on optoelectronic properties of binary zinc chalcogenides a first principle based theoretical investigation
    Journal of Alloys and Compounds, 2018
    Co-Authors: Manish Debbarma, Utpal Sarkar, Bimal Debnath, Debankita Ghosh, Sayantika Chanda, Rahul Bhattacharjee, Surya Chattopadhyaya
    Abstract:

    Abstract Effects of doping of Mercury Atom(s) on optoelectronic properties of diAtomic zinc chalcogenides are investigated theoretically by designing zinc-Mercury-chalcogenide ternary alloys in zinc-blende (B3) phase at some specific Hg-concentrations and studying their optoelectronic properties using DFT based FP-LAPW approach. The WC-GGA functional is used in computing structural properties, while the spin-orbit coupling included electronic and optical properties are calculated using TB-mBJ, EV-GGA, B3LYP and WC-GGA functionals. In addition, electronic properties of Mercury chalcogenides are calculated precisely using the GGA + U functional. The concentration dependence of lattice parameter and bulk modulus of each of the HgxZn1−xS, HgxZn1−xSe, HgxZn1−xTe alloy systems show nonlinearity. For each of the alloy systems, band gap decreases nonlinearly with increase in Hg-concentration in the unit cell and contribution from charge exchange to the band gap bowing is larger than that from each of the volume deformation and structural relaxation. The Atomic and orbital origin of electronic states in the band structure of each compound is explored from its DOS. Covalent bonding between different constituent Atoms in each compound is observed. Optical properties of each specimen are computed from the spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption coefficient and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

  • influence of doping of Mercury Atom s on optoelectronic properties of binary cadmium chalcogenides a density functional theory based investigation with different exchange correlation functionals and including spin orbit coupling
    Current Applied Physics, 2018
    Co-Authors: Manish Debbarma, Utpal Sarkar, Bimal Debnath, Debankita Ghosh, Sayantika Chanda, Rahul Bhattacharjee, Surya Chattopadhyaya
    Abstract:

    Abstract Influence of doping of Mercury Atom(s) on optoelectronic properties of binary cadmium chalcogenides have been investigated theoretically by designing the Mercury doped cadmium chalcogenide ternary alloys in B3 phase at some specific Hg-concentrations and studying their optoelectronic properties using DFT based FP-LAPW methodology. The structural properties are computed using WC-GGA, while spin-orbit coupling included electronic and optical properties are computed using TB-mBJ, EV-GGA, B3LYP and WC-GGA exchange-correlation functionals. In addition, electronic properties of Mercury chalcogenides are calculated precisely using the GGA+U functionals. The concentration dependence of lattice parameter and bulk modulus of each of the HgxCd1−xS, HgxCd1−xSe, HgxCd1−xTe alloy systems show almost linearity. For each of the alloy systems, band gap decreases almost linearly with increase in Hg-concentration in the unit cell and contribution from charge exchange to the band gap bowing is larger than that from for each of the volume deformation and structural relaxation. Also, covalent bonding exists between different constituent Atoms in each compound. Optical properties of each specimen are computed from their spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption coefficient and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

Manish Debbarma - One of the best experts on this subject based on the ideXlab platform.

  • effects of doping of Mercury Atom s on optoelectronic properties of binary zinc chalcogenides a first principle based theoretical investigation
    Journal of Alloys and Compounds, 2018
    Co-Authors: Manish Debbarma, Utpal Sarkar, Bimal Debnath, Debankita Ghosh, Sayantika Chanda, Rahul Bhattacharjee, Surya Chattopadhyaya
    Abstract:

    Abstract Effects of doping of Mercury Atom(s) on optoelectronic properties of diAtomic zinc chalcogenides are investigated theoretically by designing zinc-Mercury-chalcogenide ternary alloys in zinc-blende (B3) phase at some specific Hg-concentrations and studying their optoelectronic properties using DFT based FP-LAPW approach. The WC-GGA functional is used in computing structural properties, while the spin-orbit coupling included electronic and optical properties are calculated using TB-mBJ, EV-GGA, B3LYP and WC-GGA functionals. In addition, electronic properties of Mercury chalcogenides are calculated precisely using the GGA + U functional. The concentration dependence of lattice parameter and bulk modulus of each of the HgxZn1−xS, HgxZn1−xSe, HgxZn1−xTe alloy systems show nonlinearity. For each of the alloy systems, band gap decreases nonlinearly with increase in Hg-concentration in the unit cell and contribution from charge exchange to the band gap bowing is larger than that from each of the volume deformation and structural relaxation. The Atomic and orbital origin of electronic states in the band structure of each compound is explored from its DOS. Covalent bonding between different constituent Atoms in each compound is observed. Optical properties of each specimen are computed from the spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption coefficient and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

  • influence of doping of Mercury Atom s on optoelectronic properties of binary cadmium chalcogenides a density functional theory based investigation with different exchange correlation functionals and including spin orbit coupling
    Current Applied Physics, 2018
    Co-Authors: Manish Debbarma, Utpal Sarkar, Bimal Debnath, Debankita Ghosh, Sayantika Chanda, Rahul Bhattacharjee, Surya Chattopadhyaya
    Abstract:

    Abstract Influence of doping of Mercury Atom(s) on optoelectronic properties of binary cadmium chalcogenides have been investigated theoretically by designing the Mercury doped cadmium chalcogenide ternary alloys in B3 phase at some specific Hg-concentrations and studying their optoelectronic properties using DFT based FP-LAPW methodology. The structural properties are computed using WC-GGA, while spin-orbit coupling included electronic and optical properties are computed using TB-mBJ, EV-GGA, B3LYP and WC-GGA exchange-correlation functionals. In addition, electronic properties of Mercury chalcogenides are calculated precisely using the GGA+U functionals. The concentration dependence of lattice parameter and bulk modulus of each of the HgxCd1−xS, HgxCd1−xSe, HgxCd1−xTe alloy systems show almost linearity. For each of the alloy systems, band gap decreases almost linearly with increase in Hg-concentration in the unit cell and contribution from charge exchange to the band gap bowing is larger than that from for each of the volume deformation and structural relaxation. Also, covalent bonding exists between different constituent Atoms in each compound. Optical properties of each specimen are computed from their spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption coefficient and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

Bimal Debnath - One of the best experts on this subject based on the ideXlab platform.

  • effects of doping of Mercury Atom s on optoelectronic properties of binary zinc chalcogenides a first principle based theoretical investigation
    Journal of Alloys and Compounds, 2018
    Co-Authors: Manish Debbarma, Utpal Sarkar, Bimal Debnath, Debankita Ghosh, Sayantika Chanda, Rahul Bhattacharjee, Surya Chattopadhyaya
    Abstract:

    Abstract Effects of doping of Mercury Atom(s) on optoelectronic properties of diAtomic zinc chalcogenides are investigated theoretically by designing zinc-Mercury-chalcogenide ternary alloys in zinc-blende (B3) phase at some specific Hg-concentrations and studying their optoelectronic properties using DFT based FP-LAPW approach. The WC-GGA functional is used in computing structural properties, while the spin-orbit coupling included electronic and optical properties are calculated using TB-mBJ, EV-GGA, B3LYP and WC-GGA functionals. In addition, electronic properties of Mercury chalcogenides are calculated precisely using the GGA + U functional. The concentration dependence of lattice parameter and bulk modulus of each of the HgxZn1−xS, HgxZn1−xSe, HgxZn1−xTe alloy systems show nonlinearity. For each of the alloy systems, band gap decreases nonlinearly with increase in Hg-concentration in the unit cell and contribution from charge exchange to the band gap bowing is larger than that from each of the volume deformation and structural relaxation. The Atomic and orbital origin of electronic states in the band structure of each compound is explored from its DOS. Covalent bonding between different constituent Atoms in each compound is observed. Optical properties of each specimen are computed from the spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption coefficient and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

  • influence of doping of Mercury Atom s on optoelectronic properties of binary cadmium chalcogenides a density functional theory based investigation with different exchange correlation functionals and including spin orbit coupling
    Current Applied Physics, 2018
    Co-Authors: Manish Debbarma, Utpal Sarkar, Bimal Debnath, Debankita Ghosh, Sayantika Chanda, Rahul Bhattacharjee, Surya Chattopadhyaya
    Abstract:

    Abstract Influence of doping of Mercury Atom(s) on optoelectronic properties of binary cadmium chalcogenides have been investigated theoretically by designing the Mercury doped cadmium chalcogenide ternary alloys in B3 phase at some specific Hg-concentrations and studying their optoelectronic properties using DFT based FP-LAPW methodology. The structural properties are computed using WC-GGA, while spin-orbit coupling included electronic and optical properties are computed using TB-mBJ, EV-GGA, B3LYP and WC-GGA exchange-correlation functionals. In addition, electronic properties of Mercury chalcogenides are calculated precisely using the GGA+U functionals. The concentration dependence of lattice parameter and bulk modulus of each of the HgxCd1−xS, HgxCd1−xSe, HgxCd1−xTe alloy systems show almost linearity. For each of the alloy systems, band gap decreases almost linearly with increase in Hg-concentration in the unit cell and contribution from charge exchange to the band gap bowing is larger than that from for each of the volume deformation and structural relaxation. Also, covalent bonding exists between different constituent Atoms in each compound. Optical properties of each specimen are computed from their spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption coefficient and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.