TITLE

Band structure, Born effective charges, and lattice dynamics of CuInS[sub 2] from ab initio calculations

AUTHOR(S)
Łaz.ewski, J.; Jochym, P. T.; Parlinski, K.
PUB. DATE
August 2002
SOURCE
Journal of Chemical Physics;8/8/2002, Vol. 117 Issue 6, p2726
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The first principles plane-wave pseudopotential calculations based on density functional theory were used to determine structural and electronic properties of CuInS[sub 2] semiconducting chalcopyrite. The Born effective charges were obtained using Berry phase method. Phonon dispersion relations were evaluated from Hellmann-Feynman forces with the direct method. The elastic constants were derived from the stress-strain relationships. The calculated quantities agree well with available experimental data.
ACCESSION #
7031139

 

Related Articles

  • Comparison of predicted ferromagnetic tendencies of Mn substituting the Ga site in III–V’s and in I–III–VI2 chalcopyrite semiconductors. Yu-Jun Zhao; Mahadevan, Priya; Zunger, Alex // Applied Physics Letters;5/10/2004, Vol. 84 Issue 19, p3753 

    We report density-functional calculations of the ferromagnetic (FM) stabilization energy δ=EFM -EAFM for differently oriented Mn pairs in III-V's (GaN, GaP, GaAs) and chalcopyrite (CuGaS2, CuGaSe2, CuGaTe2) semiconductors. Ferromagnetism is found to be the universal ground state (δ<0) in...

  • Studies of pressure induced phase transition in CdAl2Se4. Singh, Poonam; Verma, U. P. // AIP Conference Proceedings;6/5/2012, Vol. 1447 Issue 1, p105 

    We have performed first principle calculations for the defect chalcopyrite semiconductor CdAl2Se4 in BCT and Spinel phases using the full potential linearized augmented plane wave method within density functional theory. Phase transition from BCT to spinel phase has been reported and the nature...

  • Magnetic properties of M-doped (M=Mn, Cr, or V) ZnSiN2. Rufinus, Jeff // Journal of Applied Physics;Apr2009, Vol. 105 Issue 7, p07C509 

    The current interest in the emerging field of semiconductor spintronics is mostly focused on transition-metal-doped binary materials, e.g., Mn-doped GaAs, GaN, etc. Recently, however, the explorations of transition-metal-doped ternary semiconductors have intensified due to some experimental...

  • Electronic and Optical Modeling of Solar Cell Compounds CuGaSe and CuInSe. Soni, Amit; Dashora, Alpa; Gupta, Vikas; Arora, C.; Rérat, M.; Ahuja, B.; Pandey, Ravindra // Journal of Electronic Materials;Nov2011, Vol. 40 Issue 11, p2197 

    We present dielectric-function-related optical properties such as absorption coefficient, refractive index, and reflectivity of the semiconducting chalcopyrites CuGaSe and CuInSe. The optical properties were calculated in the framework of density functional theory (DFT) using linear combination...

  • Electronic structure of the CuBS crystal. Basalaev, Yu.; Gordienko, A.; Filippov, S. // Physics of the Solid State;Sep2012, Vol. 54 Issue 9, p1764 

    The band structure and spectra of the total and projected densities of states of a new crystal of the chalcopyrite family, namely, CuBS, have been calculated in terms of the density functional theory. It has been found that the crystal is a pseudo-direct-band-gap semiconductor, and the best...

  • First Principles Study of Half-Metallic and Magnetic Properties of V Doped MgSiN Chalcopyrite. Huang, H.; Luo, S.; Yao, K. // Journal of Superconductivity & Novel Magnetism;Jan2014, Vol. 27 Issue 1, p257 

    The electronic structure and magnetic properties of the V-doped magnesium silicon dinitride MgSiN semiconductor have been studied by employing the first-principles method based on the density functional theory. The results indicate V-doped MgSiN to be ferromagnetic for V (V substitutes Mg site)...

  • Thermoelectric properties of chalcopyrite type CuGaTe2 and chalcostibite CuSbS2. Kumar Gudelli, Vijay; Kanchana, V.; Vaitheeswaran, G.; Svane, A.; Christensen, N. E. // Journal of Applied Physics;Dec2013, Vol. 114 Issue 22, p223707 

    Electronic and transport properties of CuGaTe2, a hole-doped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within the constant relaxation time approximation. The electronic...

  • FIRST PRINCIPLES CALCULATIONS OF ELECTRONIC AND OPTICAL PROPERTIES OF CuInSe2 ABSORBER LAYER. Hamrouni, S.; Almuhayya, A.; Saad, K. Ben // International Journal of Materials Engineering & Technology;Jan2015, Vol. 13 Issue 1, p49 

    The structural, electronic and optical properties of CuInSe2 chalcopyrite semiconductors have been computed with the first principles method. We report results from density functional theory (DFT) using the full potential-linearized augmented plane wave (FP-LAPW) method. The local density...

  • Ab Initio Calculations and Experimental Properties of CuAlGaTe for Photovoltaic Solar Cells. Benabdeslem, M.; Sehli, H.; Rahal, S.; Benslim, N.; Bechiri, L.; Djekoun, A.; Touam, T.; Boujnah, M.; El Kenz, A.; Benyoussef, A.; Portier, X. // Journal of Electronic Materials;Feb2016, Vol. 45 Issue 2, p1035 

    Nanostructured chalcopyrite CuAlGaTe ( x = 0.25, 0.50, and 0.75) has been prepared by ball milling of Cu, Al, Ga, and Te precursors. Preliminary ab initio calculations of the main properties have been performed on the prototype chalcopyrite semiconductor CuAlGaTe. The simulation method used is...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics