TAILIEUCHUNG - Density functional based tight binding study on wurzite ZnS nanowires

The ZnS wurtzite wire size ranges from 10 to 45˚A and of various possible shapes - triangular, hexagonal and circular-like. We investigate the role of unsaturated dangling bond state in the region of band gap varying the wire’s diameter. We have calculated the surface formation energy and find that it decreases with increasing the wire diameter and a greater stability (lower surface formation energy) comes with hexagonal and circular-like depending on wire’s diameter. Other electronics and mechanical properties . density of states (DOS), Young modulus. also are found to depend on the wire’s size and shape. Futher the wire passivation by hydrogen has also investigated. | Communications in Physics, Vol. 22, No. 4 (2012), pp. 317-326 DENSITY FUNCTIONAL BASED TIGHT BINDING STUDY ON WURZITE ZnS NANOWIRES LE THI HONG LIEN, VU NGOC TUOC, NGUYEN THI THUONG Institute of Engineering Physics, Hanoi University of Technology Abstract. We present a semi-abinitio - Density Functional Based Tight Binding (DFTB) study on the atomic and electronic structure of ZnS Nanowire (NW) and examine the dependence of surface stress on nanowire lateral size and shape. The ZnS wurtzite wire size ranges from 10 to 45˚ A and of various possible shapes - triangular, hexagonal and circular-like. We investigate the role of unsaturated dangling bond state in the region of band gap varying the wire’s diameter. We have calculated the surface formation energy and find that it decreases with increasing the wire diameter and a greater stability (lower surface formation energy) comes with hexagonal and circular-like depending on wire’s diameter. Other electronics and mechanical properties . density of states (DOS), Young modulus. also are found to depend on the wire’s size and shape. Futher the wire passivation by hydrogen has also investigated. I. INTRODUCTION Nanostructured Zinc sulfide (ZnS) materials - one of the richest among all inorganic semiconductors for its nanoscale morphologies, have been the subject of intensive study owing to their distinguished performance in optoelectronics, sensors, transducers, and biomedical sciences [1]. Its atomic structure and chemical properties are comparable to more popular and widely known ZnO. However, certain properties pertaining to ZnS are unique and advantageous over the ZnO, . the band gap of ∼ eV and ∼ eV (for cubic zinc blende (ZB) and hexagonal wurtzite (WZ) ZnS, respectively) that is larger than ZnO (∼ eV) and therefore it is more suitable for visible-blind ultraviolet (UV)-light based devices . sensors/photodetectors. Further, the lack of a centre of symmetry in wurtzite, combined with its .

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