Electronic and elastic properties of ZnO and ZnX( X=Zns, BeO) nanowires under uniaxial stresses

VALDEZ, LUCY ALEJANDRA; CASALI, RICARDO ANTONIO

San Miguel de Tucumán, Tucumán

Congreso; Reunión de la Asociación Física Argentina; 2016

Universidad Nacional de Tucumán

p { margin-bottom: 7pt; line-height: 120%; }a:link { }ZnOis a semiconductor with a wide range of technological applicationsdue to its physical advantages: direct wide band gap, largeexcitation binding energy, high thermal conductivity and piezoelectricity.Some of the ZnO properties are improved in the nanosize scale,specially its electronic and elastic properties. For this reason, wehave studied ZnO(B4) nanowire and bulk material using SIESTA code inorder to compare changes of physical properties due to confinement.ZnO nanowires were expanded along [0001] direction, withnon-interacting hexagonal shapes and 48, 96, 108 and 192 atoms cells.By the application of uniaxial stresses until 100 GPa, we havecalculated the Young modulus, Poisson coefficients, break tensile andNW 1D bands structure. NW-LDA band gaps are larger than thecalculated in bulk material and show negative pressure derivatives.Recently, experimental studies have been focused on the synthesis ofcore@shell structures due to their potential applications in theoptoelectronic devices, such as photodetectors. However, theirelastic properties have been explored scarcely. At the present work,we expose a description about the electronic and mechanicalproperties of ZnO@X (X=ZnS,BeO) structures under strains up totensile break. This work can help to understand the role played ofthe shell on the core material regarding the electronic, elastic andmechanical features of these new structures.