Diameter Dependent Electronic Properties of Zigzag Single Wall BX (X = N, P, As) Nanotubes: Ab-Initio Study

作者：Srivastava Anurag^*; Sharma Maya; Tyagi Neha; Kothari S L

来源：Journal of Computational and Theoretical Nanoscience, 2012, 9(10): 1693-1699.

DOI：10.1166/jctn.2012.2266

• Nanotube
• Electronic Properties
• Ab-Initio
• BNNT
• BPNT
• BAsNT

Present paper discusses the comparative ab-initio analysis of electronic properties of single walled boron nitride (BN), boron phosphide (BP), and boron arsenide (BAs) zigzag nanotubes (NT's). Local density approximation (LDA) under Perdew-Zunger (PZ) parameterization and generalized gradient approximation (GGA) under Perdew Burke Ernzerhoff (PBE) are used as exchange correlation functionals. GGA based study confirms that all the BNNTs are semiconducting in nature, whereas BPNTs and BAsNTs are metallic up to some diameter and beyond that they too show semiconducting behavior. The comparative band gap progression of NTs with diameter has also been analyzed and discussed.

• 出版日期2012-10