Publication Type : Journal Article
Publisher : Advanced Science Letters
Source : Advanced Science Letters Vol. 21, pp. 2744-2749 September 2015
Url : https://www.ingentaconnect.com/contentone/asp/asl/2015/00000021/00000009/art00016?crawler=true
Campus : Chennai
School : School of Engineering
Department : Electronics and Communication
Year : 2015
Abstract : Structural, electronic and elastic properties of ZnX (O, S and Se) linear nanowire have been investigated using generalized gradient approximation (GGA) and Meta generalized gradient approximation (MGGA) based density functional theory approach. Theoretical characterizations for electronic behaviour of linear nanowire system have been discussed in terms of band structure and density of state (DOS). These linear nanowires are direct band gap semiconducting materials with ZnS as comparatively larger band gap validated by both GGA (2.33 eV) and MGGA (4.45 eV). Elastic properties of linear nanowire have been analysed through the second order elastic constant C11, C12 and C44. Mechanical stability of ZnO and ZnSe is more prominent as evaluated through Born stability criteria.
Cite this Research Publication : R. Chaurasiya, M. S. Khan, and A. Srivastava. "Structural Electronic and Elastic Properties of ZnX (X= O, S and Se) Linear Nanowire: First Principles Study." Advanced Science Letters Vol. 21, pp. 2744-2749 September 2015.