Title: Surface infulence on stability and structure of IIIV nanorods: Firstprinciples studies
1Surface infulence on stability and structure of
III-V nanorods First-principles studies
Roman Leitsmann and Friedhelm Bechstedt
Institut für Festkörpertheorie- und optik
Friedrich-Schiller-Universität Jena
Sponsored by
2Motivation
Eric Mankin mankin_at_usc.edu
Nanowire Memory Cells
In2O3 - Nanowire -gt possible data storage rates
of 40 Gbits/cm2 (USC / NASA Ames Research Center.)
National cancer Institute
Nanowire Sensors
NASA
Logical circuits
Nanowire properties are very sensible to certain
environmental conditions
3-D nanowire-based logic gate (inverter) -gt
push down CMOS gate length to 1 nm
3Motivation
many different growth-techniques
most of them is common
- gaseous environment
- high temperatures
can expect
- surface passivation
- equilibrium rod-structure
4Motivation
InP
depending on growth conditions
- stacking faults
- rotational twin layers
- structural change zb -gt wz
Nanotech. 16, 2903 (2005)
usually growth axis 111/0001
GaAs
hexagon shape of rod cross-section
Appl. Phys. Lett. 79, 3335 (2001)
5Aim of this study
Aim of this study
- ab initio description of III-V nanorods
- investigate the zb -gt wz transition of III-V
nanorods - for different rod-structures
- for different environmental conditions
- investigate structural properties like
bond-length - extrapolation to thick (gt 5 nm) nanorods
6Modelling
Theoretical model
- free standing symmetric (C3v) III-V
semiconductor nanorods - no influence of the substrate
- total energy considerations
- no kinetic effects
- consider two different rod diameter
- infinitely thick rods are modelled by free
surfaces
Structural rod models
- hexagonal cross-section
- III-V pair bond parallel to the rod axis in the
centre of the rod - consider two polytypes zincblende (zb) and
wurtzite (wz) - consider two types of side facets
- type I (112) zb or (1100) wz
- type II (110) zb or (1120) wz
7Modellig
zb
zincblende
wurtzite
Pseudo-hydrogen
dangling bonds
wz
4/3
3/2
dangling bond densities
4v2/(a02 v3)
3v6/(2a02)
8Modellig
zb
Pseudo-hydrogen
zincblende
wurtzite
wz
dangling bonds
1
1
dangling bond densities
2v2/a02
2v2/a02
9Numerical Details
- DFT-LDA ground state calculations (VASP 4.6.20)
- projector augmented wave (PAW) pseudopotentials
- 200 eV plane wave-cutoff
- preconditioned residuum-minimization method for
the - electronic relaxation
- conjugate-gradient-algorithm for the ionic
relaxation
- Rod-Surface calculations
- vacuum region 2 nm (rod) and 1.5 nm (surf)
- supercell length 12 (rod) 6-8 (surf) atomic
(double,triple)layers - BZ-sampling Monkhorst-Pack k-points
10Modelling
General procedure
- rod-structure is ideal (bulk-like) - no
relaxation !! - passivation with pseudo-hydrogen relaxation of
H-positions - calculation of the rod-surface energies
Free rod-surface energy ?
? environmental influence
? diameter dependence
11Results
? Very fast convergence to free surface energies
12Results
other III-V semiconductors
Type I, pass
? same convergence behaviour
13Results
Extrapolation to thick nanorods
- free surface energies
- dangling bond densities of the corresponding
diameter - difference between zb and wz (25 meV per pair)
has to - be taken into account
gt for very thick rods only zb structure is stable
14Results
InAs 5 nm Nanorod
clean type II
pass. type II
pass. type I (wz)
15Results
Structural properties
(clean rods)
- starting rod-structure is ideal (bulk-like)
- relaxation of c-lattice constant (for diag 2,
free) - ?c cideal - c0 0.036 nm 1.7 (zb)
- ?c 0.059 nm 2.8 (wz)
- relaxation of a-lattice constant at c0 (for diag
2, free) - ?a aideal - a0 -0.001 nm 0.06 (zb)
- ?a -0.001 nm 0.06 (wz)
gt negative deviation of c/a ratio
16Summary
- investigated III-V nanorods in wz and zb
structure - with ab initio methods
- achieved an extrapolation to thick nanorods
- investigated influence of nanorod-passivation,
- i.e. the influence of the environment
- could explain the occurrence of wz and zb
nanorods - found a negative deviation of c/a ratio
17Thank you for your attention.
Sponsored by
18Results
- fast convergence
- different for type I
- equal for type II
Type I, wz
Type I, zb
Type II, wz,zb