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Theoretical investigation of sulfur defects on structural, electronic,and elastic properties of ZnSe semiconductor

Chinese Physics B 2015年第7期24卷 365-370页

作者： Muhammad Zafar Shabbir Ahmed M.Shakil M.A.Choudhary K.Mahmood Simulation Laboratory Department of PhysicsThe Islamia University of Bahawalpur 63100Pakistan Department of Physics GC UniversityFaisalabad 68000Pakistan

The structural, electronic, and elastic properties of ZnSe1-xSx for the zinc blende structures have been studied by using the density functional theory. The calculations were performed using the plane wave pseudopotential method, as implemented in Quantum ESPRESSO. The exchange-correlation potential is treated with the local density approximation pz-LDA for these properties. Moreover, LDA＋U approximation is employed to treat the ＂d＂ orbital electrons properly. A comparative study of the band gap calculated within both LDA and LDA＋U schemes is presented. The analysis of results show considerable improvement in the calculation of band gap. The inclusion of compositional disorder increases the values of all elastic constants. In this study, it is found that elastic constants C11, C12, and C44 are mainly influenced by the compositional disorder. The obtained results are in good agreement with literature.

关键词： first principles calculations density functional theory ii–vi semiconductors electronic and elastic properties

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Effect of nitrogen doping on structural and optical properties of ZnO nanoparticles

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Progress in Natural Science:Materials International 2015年第4期25卷 300-309页

作者： Renu Kumari Anshuman Sahai Navendu Goswami Inter University Accelerator Centre Aruna Asaf Ali Marg Department of Physics and Materials Science and Engineering Jaypee Institute of Information Technology

Infl uence of nitrogen doping on structural and optical properties of ZnO nanoparticles has been studied. Undoped and N doped ZnO nanoparticles were synthesized via chemical precipitation approach. The prepared samples were characterized through X-ray diffraction(XRD),Transmission electron microscopy(TEM) equipped with Energy dispersive X-ray(EDAX) spectroscopy, UV–visible spectroscopy, Fourier transform infrared(FTIR) spectroscopy and micro-Raman spectroscopy(m RS). Wurtzite phase of undoped as well as 0.5–10% N doped ZnO nanoparticles was con fi rmed through characteristic XRD patterns. The particle size expansion due to N incorporation in ZnO was further revealed by TEM and EDAX analysis where 11 nm size undoped and 18–22 nm size 0.5–10% N doped ZnO(N:ZnO) nanoparticles without any impurity were ascertained. Slight blue-shift in band gap energy, as observed in our case, symbolized weak quantum con fi nement of the prepared nanoparticles. The alterations in vibrational modes of ZnO due to N incorporation, remarkably H substituting at O site and subsequently causing the passivation in N:ZnO nanoparticles, were detected through FTIR analysis. Finally, the effect of the nano-size of crystallite and gradual prominence of N into ZnO lattice due to increase of N doping concentration in prepared nanoparticles was meticulously expatiated though m RS analysis.

关键词： ii–vi semiconductors Infrared spectra Raman spectra Optical properties of low-dimensional Mesoscopic Nanoscale materials and structures

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