Theoretical investigation of Agn@(ZnS)42(n=6-16) using first principles: Structural, electronic and optical properties
نویسندگان
چکیده
منابع مشابه
Structural, electronic, and optical properties of NiAl3: First-principles calculations
We report ab initio density-functional calculations of the structural, electronic, and optical properties of NiAl3, using the full-potential linearized augmented plane wave method within the generalized gradient approximation to the exchange-correlation potential. The D011 structure is found to be energetically favorable over both the cubic L12 and A15 phases. The density of states around the F...
متن کاملinvestigation of the electronic properties of carbon and iii-v nanotubes
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولFirst-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase
In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...
متن کاملStructure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods
The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...
متن کاملStructure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods
The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Progress in Natural Science: Materials International
سال: 2019
ISSN: 1002-0071
DOI: 10.1016/j.pnsc.2019.08.011