15 research outputs found
Ab-initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires
Full text linkIn this work we study the structural stability and electronic properties of
the Beryllium sulphide nanowires (NWs) in both zinc blende (ZB) and wurtzite
(WZ) phases with triangle and hexagonal cross section, using first principle
calculations within plane-wave pseudopotential method. A phenomenological model
is used to explain the role of dangling bonds in the stability of the NWs. In
contrast to the bulk phase, ZB-NWs with diameter less than 133.3 (angstrom) are
found to be less favorable over WZ-NWs, in which the surface dangling bonds
(DBs) on the NW facets play an important role to stabilize the NWs.
Furthermore, both ZB and WZ NWs are predicted to be semiconductor and the
values of the band gaps are dependent on the surface DBs as well as the size
and shape of NWs. Finally, we performed atom projected density-of states
(PDOSs) analysis by calculating the localized density of states on the surface
atoms, as well as on the core and edge atoms.Comment: 9 Pages, 6 Figure
Theoretical investigation of thermoelectric property and damage tolerance of LuB2C2 compound
No full textAssessing the structural stability and vibration properties in beryllium selenide from the (3D) bulk, the (0D) molecule, the (2D) monolayer to the (1D) single walled nanotubes through ab initio simulations
No full textStructural stability and vibrational analysis of beryllium sulfide BeS from the bulk to the (n,0) nanotubes. An ab initio description
No full textPromising shape memory in NiCoMnZ (Z=Si, Ge and Sn) quaternary Heusler alloy from first principles
No full text
The half-metallic ferromagnetism character in Be1−V Y (Y=Se and Te) alloys: An ab-initio study
No full textA First-Principles Calculation on Structural, Electronic, Magnetic, Mechanical, and Thermodynamic Properties of SrAmO3
No full textStructural, elastic and optoelectronic characteristics of Be Zn1−S, Be Zn1−Se and Be Zn1−Te alloys-a density functional based FP-LAPW study
No full textPhase stability and optoelectronic characteristics of Ba1−xBexS: a DFT-based simulation
No full text
