Modeling and designing

micro-optoelectronic devices in the real world:

the role of disorder
UCSB, Institute for Energy Efficiency Seminar, April 15, 2014
This research was partially supported by CNRS,
the Alfred P. Sloan Fellowship, the NSF Career
Award DMS 1056004, the NSF Inspire Award
DMS 1344235.
M. Filoche

Physique de la Matire Condense, Ecole Polytechnique
Joint work with
S. Mayboroda, G. David, D. Jerison, D. Arnold
Prospective work with
C. Weisbuch, J. Speck, Y.-R. Wu
Thursday: Math colloquium, Dept of Mathematics, 6635 St Hall, 3:30pm !!
Electronic transport in semiconductor textbooks
Bulk material: band structure (E
c
, E
v
, m*), DOS, bulk mobilities, recombination
( )
1
1
F
c
B
E E
E
k T
n D E dE
e
+

| |
|
=
|
|
+ \ .
}
with
( )
*
2 2
1 2
2
c
m
D E E E
t
| |
=
|
\ .
( )
exp
F c
D c
B
E E
n N x N
k T
| |

= ~
|
\ .
( )
F C
B
E E
k T
F C
c F c
B B
E E n
n N e E E
k T k T

| |

V = V = V V
|
\ .
( )
n n F n n
J n E qn E qD n = V = V
The current density results from a gradient of the quasi-Fermi level
when an electric field is applied
c
E qEx _ = +
with
Modeling transport in disordered semiconductors
Inhomogeneous carrier density
Current crowding
Tunneling across the interface
Increased radiative recombination
Increased Auger recombination
Geometrical irregularity
Composition variation
Piezoelectric fields (constraints)
QW
Barrier
Modeling transport at smaller scales
Discrete energy levels: Schrdinger equation
( )
2
2
*
2
i i i i
W x E
m
V + =
( )
,
i i
E
with
( )
2 1
1
i F
B
i
E E
i
k T
n x
e

| |
|
=
|
|
+ \ .

( ) ( ) ( )
c
W x E x qV x o = +
exp
F c
c
B
E E
n N
k T
| |

~
|
\ .
Quantum current density
Do we really have to solve an infinite number of Schrdinger equation?
( )
* *
*
2
i
J
m
= V V
Thouless conductance
2
2
0
1
n
c
E
g
|
|
=
| | c
=
|
A c
\ .
Akkermans & Montanbaux, PRL 1992
Localization in GaN based MQW LEDs
Wu et al., Appl Phys Lett. (2012) Ryu et al., Appl Phys Lett. (2012)
Spatial variation of the alloy composition
induces spatial inhomogeneity of the
carrier density
For a given Auger coefficient
(here 2.10
-31
cm
6
s
-1
)
droop is strongly increased by
carrier localization
10
31
Fluctuations of In
composition in (x,y), z
Carrier density
Quantum efficiency (in y)
Localization fraction (in color)
100%, 10%, 3%, 1%
Predicting the location and energy of carriers
Wave localization
A state is said to be
localized if the vibration
amplitude is large only in
a restricted region of the
total domain
Regular geometry
plane waves
Irregular geometry
localization
The eigenstates are
(uniformly distributed)
plane waves
Sapienza et al, Science, 2010
Disordered photonic media:
strongly confined Anderson-localized
cavity modes generated by adding
disorder to photonic crystal
waveguides
Anderson localization (1958)
M.F., S. Mayboroda, 2012, PNAS:
The propagation of all low frequency waves is controlled
by the behavior of the solution to one special PDE (called landscape)
The concept of landscape offers a universal control of spatial
localization, which
is valid for all linear elliptic operators, in all dimensions
partitions the domain into localization subregions
determines which vibrations will be conned to which regions
(eigenvalues)
gives suitable mathematical means to measure the strength
of localization
treats deterministic localization by the geometry and
disordered induced localization by the potential within the
same mathematical framework
Quantum localization in a disordered solid
( ) ( ) ( )
,
, , ,
x y
H x y V x y E x y ( = A + =

Quantum states in a random potential
random potential V(x)

random values in 2020 small
squares uniformly distributed
between 0 and V
max
(here 8000).
1
2 2
2
max
2
D
e
V E
m
t
~ =
2
1
2
e
m

Disorder-induced (Anderson) localization
Quantum states Random potential V(x,y)
Normally one has to compute all the states to find their location and energies
Valley network of u
(black curves)
Schrdinger equation with random potential
Quantum states in a random potential
Potential V(x,y)
( ) ( ) ( )
,
, , 1
x y
V x y u x y A + =
Filoche & Mayboroda, PNAS, 2012

x, y
+V x, y
( )

x, y
( )
E x, y
( )
Map of u(x,y)
The valley network of u
1 = Hu
u defines the subregions
and the energies of the localized states
Information about localization is embedded in u(x,y)
The effective valley network
( ) ( )
x Eu x s
( )
1
u x E

s
Disorder-induced (Anderson) localization
From localized to delocalized states
As E grows, the valleys disappear and the subregions begin to merge
opening free passages for propagation. At some point, completely
delocalized states can appear.
But ALL eigenstates still thoroughly obey the effective valleys of u(x,y).
It requires only computing u(x,y) to retrieve the essential information
about localized states without resorting to a full eigenvalue problem.
The deep nature of strong localization
Eigenstates in logarithmic scale
The mode loses one order of magnitude each time
it crosses a valley. exponential decay
Anderson localization is weak localization
in a very rough landscape with a dense valley network.
A geometrical tool to understand localization
Random potential random network
Distribution of valley heights and subregions sizes.
Intensity of disorder transition from delocalized states
to localized states.
A geometrical criterion for the metal/insulator transition?
The effective valley network
1/u is an effective confining potential
( )
H V x E = A+ = (

Transformation: u =
( ) ( ) ( )
V x u E u A+ = (

( ) ( )
2 u u Vu u E u A + A + V V =
( ) ( )
2 u u u V u E u A A V V + =
1
2
u
E
u u

V
A + V =
acts as an effective confining potential for the modified wavefunction
1
u
1
u
u
V
The effective confining potential
E
u =
1 Hu =
Eu s
E
80 x 80 random potential
Simulations realized by Doug Arnold, Univ. of Minnesota
3D landscape in a random potential
Simulations realized by Doug Arnold, Univ. of Minnesota
3D landscape in a random potential
Simulations realized by Doug Arnold, Univ. of Minnesota
3D valley network in a random potential
Simulations realized by Doug Arnold, Univ. of Minnesota
Simulations realized by Doug Arnold, Univ. of Minnesota
Energy evolution of the 3D valley network
3D eigenmodes in a random potential
Simulations realized by Doug Arnold, Univ. of Minnesota
3D eigenmodes in a random potential
Simulations realized by Doug Arnold, Univ. of Minnesota
Modeling real materials with disorder
Measure the disorder in real samples (composition)
Build a model for this disorder (random, correlated,)
Construct maps of physical parameters used in the transport model
(band structure, impurity density, piezoelectric field)
Calculate the localization landscape from the physical model
From the localization landscape, obtain the local carrier and
current density (work in progress!!)
From the carrier densities, obtain statistical overlap between electron
and hole wavefunctions, transport properties, non radiative
recombination, light generation
From the atom probe tomography
to the disordered potential
Materials Research
Laboratory
Iveland et al., PRL 2013
Prosa et al., APL 2011
Wu et al., APL 2012
Wu et al., APL 2012
From landscape to carrier localization
Flooding the 1/u function reveals the location of carriers
The self-consistent Poisson-Schrdinger approach
Quantum states
{ }
,
k k
E
Electronic density
div
0

r
r
( )

( )
q n r
( )
N
D
r
( ) ( )
n r
( )

k
2
n
k
k
Electrostatic potential
n r
( )
r
( )

2
2m
e

k
+V r
( )

k
E
k

k
V r
( )
q r
( )
+ E
c
r
( )
Effective potential
V r
( )
Schrdinger equation
Poisson equation
Localization
landscape
u r
( )
Quantum states

k
, E
k
{ }
n r
( )

k
2
n
k
k

2
2m
e

k
+V r
( )

k
E
k

k
Schrdinger equation
The self-consistent Poisson-landscape approach
Electronic density
div
0

r
r
( )

( )
q n r
( )
N
D
r
( ) ( )
Electrostatic potential
n r
( )
r
( )
V r
( )
q r
( )
+ E
c
r
( )
Effective potential
V r
( )
Poisson equation
Localization
landscape
u r
( )
div n
n
E
F,n
( )
qR n
( )
Conclusions
The spatial distribution of the electronic states is controlled by the
behavior of the solution to one special Dirichlet problem, called the
landscape of localization. The valley network of this landscape gives
rise to an effective valley network which controls localization and
progressively vanishes for increasing E.
partitions the domain into disjoint localization subregions,
determines where vibrations will be confined and at which energy,
without the need to compute all eigenstates
gives suitable mathematical means to measure the strength
of localization,
establishes a direct relationship between the disorder and
the localization properties of the carriers design tool
This initiates a universal and geometrical approach to localization, which
Numerical simulations of localization of
electronic states in disordered (random) GaN
based alloys.
Evaluate the density of states, the spatial
distribution of carrier density, and the current
densities for various amplitudes of disorder.
Assess radiative vs non radiative (Auger)
recombination processes.
Perspectives
Simultaneously account for geometrical and alloy composition
inhomogeneities in the QWs and in the interfaces.
Self-consistent Poisson-landscape-transport approach
A dream? Engineering the disorder