Intrinsic Optimum Thermodynamic Shapes of Zincblende‐ and Diamond‐Structure Nanowire Cross‐Sections

Advanced Theory and Simulations, vol. 7

Abstract

Abstract Crystalline nanowire (NWire) cross‐section shapes are known to vary considerably in experiment; an accurate analytic evaluation of NWire cross‐sections from a thermodynamic perspective is still missing. Building on previous work, analytic descriptions are given for zincblende (zb) NWire cross‐section morphing to arbitrary convex hexagonal shapes in order to evaluate the crystallographic‐structural stability of experimental NWire cross‐sections. The maximum of the ratio of NWire‐internal bonds per NWire atom describes the most stable crystallographic and thermodynamic shape of the NWire as far as internal forces are concerned. This maximum occurs when the first derivative of the above ratio , with presenting respective optimum morphing indices to obtain . The stability evaluation is then carried out by comparing derived from the experimental image over the complete morphing range of the NWire cross‐section represented by . This user‐friendly analytic approach allows to calculate the optimum morphing indices and thus all follow‐on parameters, such as , , the number of interface bonds and the NWire cross‐section area . Three examples with experimental data demonstrate the versatility and detailed insight the stability evaluation provides to any zb‐ and diamond‐lattice NWire cross‐section.

Authors 5

1. Dirk König corresponding Aachen Institute of Semiconductor Electronics

   RWTH Aachen University · Australian National University

   Affiliation as printed

   Department of Applied Mathematics Research School of Physics The Australian National University ACT 2601 Canberra Australia

   Institute of Semiconductor Electronics (IHT) RWTH Aachen University 52074 Aachen Germany

   Integrated Materials Design Lab (IMDL) The Australian National University ACT 2601 Canberra Australia

   Department of Applied Mathematics, Research School of Physics, The Australian National University, ACT 2601, Canberra, Australia

   Institute of Semiconductor Electronics (IHT), RWTH Aachen University, 52074 Aachen, Germany

   Integrated Materials Design Lab (IMDL), The Australian National University, ACT 2601, Canberra, Australia

2. Yue Bian

   Australian National University

   Affiliation as printed

   Department of Electronic Materials Engineering Research School of Physics The Australian National University ACT 2601 Canberra Australia

   Department of Electronic Materials Engineering, Research School of Physics, The Australian National University, ACT 2601, Canberra, Australia

3. Lan Fu

   Australian National University

   Affiliation as printed

   Department of Electronic Materials Engineering Research School of Physics The Australian National University ACT 2601 Canberra Australia

   Department of Electronic Materials Engineering, Research School of Physics, The Australian National University, ACT 2601, Canberra, Australia

4. Daniel Hiller

   TU Bergakademie Freiberg

   Affiliation as printed

   Institute of Applied Physics (IAP) Technische Universität Bergakademie Freiberg 09599 Freiberg Germany

5. Sean Campbell Smith

   Australian National University

   Affiliation as printed

   Department of Applied Mathematics Research School of Physics and Engineering The Australian National University ACT 2601 Canberra Australia

   Integrated Materials Design Lab (IMDL) The Australian National University ACT 2601 Canberra Australia

   Department of Applied Mathematics, Research School of Physics and Engineering, The Australian National University, ACT 2601, Canberra, Australia

   Integrated Materials Design Lab (IMDL), The Australian National University, ACT 2601, Canberra, Australia