1 Boundary conditions

1.1 Ohmic contacts

A contact is ohmic if it is able to impose electrical neutrality at the boundary:

+

dϕ 
ε (zc ) = 0 ρ zc = 0 =⇒ = −ε(zc ) = 0
dz z=zc

where zc is the position of the contact.

This corresponds to imposing the band diagram to be flat in the semiconductor near the contact, as
shown in Figure 1

METAL SEMICONDUCTOR
E0
E0
qΦM qΦS qχS
Ec
Ef Ef
Eg

Ev

Figure 1: Band diagram for an ohmic contact

1.1.1 Numerical solution of ohmic boundary conditions

1.1.1.1 Complete ionization & Fermi statistics

We assume:
• complete ionization
+
ND ≈ ND NA− ≈ NA

• Fermi statistics:
   
Ef − Ec Ev − Ef
n = Nc F1/2 p = Nv F1/2
kB T kB T

The equation to be solved is the local neutrality equation:

+
p − n + ND − NA− = 0

which under the hypotheses becomes:

   
Ev − Ef Ef − Ec
Nv F1/2 − Nc F1/2 + ND − NA = 0
kB T kB T
we can take as unknown x the expression Ec − Ef . Then we can rewrite the equation as:
   
x − Eg x
Nv F1/2 − Nc F1/2 − + ND − NA = 0
kB T kB T
Then the function whose zero must be found is:
   
x − Eg x
f (x) = Nv F1/2 − Nc F1/2 − + ND − NA
kB T kB T
and its derivative is given by:
   
0 Nv x − Eg Nc x
f (x) = F + F −
kB T −1/2 kB T kB T −1/2 kB T
We can then solve the proble f (x) = 0 by means of Newton’s method:
f (xn )
xn+1 ≈ xn −
f 0 (x)
As an initial guess we can consider the case of a neutral material with complete ionization and
Boltzmann statistics, in which:
q
(ND − NA ) ± (ND − NA )2 + 4 n2i
n≈
2
(taking the positive solution only)
and determine the value of x , Ec − Ef according to the Boltzmann statistics:
   
Ef − Ec n
n ≈ Nc exp ⇒ x , Ec − Ef = −kB T ln
kB T Nc

1.1.1.2 Complete ionization & Boltzmann statistics

We assume:
• complete ionization
+
ND ≈ ND NA− ≈ NA

• Boltzmann statistics:
   
Ef − Ec Ev − Ef
n = Nc exp p = Nv exp
kB T kB T

The equation to be solved is the local neutrality equation:

+
p − n + ND − NA− = 0
which under the hypotheses becomes:
   
Ev − Ef Ef − Ec
Nv exp − Nc exp + ND − NA = 0
kB T kB T
we can take as unknown x the expression Ec − Ef . Then we can rewrite the equation as:
   
x − Eg x
Nv exp − Nc exp − + ND − NA = 0
kB T kB T
Then the function whose zero must be found is:
   
x − Eg x
f (x) = Nv exp − Nc exp − + ND − NA
kB T kB T
and its derivative is given by:
   
0 Nv x − Eg Nc x
f (x) = exp + exp −
kB T kB T kB T kB T
We can then solve the proble f (x) = 0 by means of Newton’s method:
f (xn )
xn+1 ≈ xn −
f 0 (x)
As an initial guess we can consider the case of a neutral material with complete ionization and
Boltzman statistics, as was done in paragraph 1.1.1.1
1.2 Schottky contacts
When a metal-semiconductor junction is formed at equilibrium the Fermi levels of the two materials
align and a barrier forms between the Fermi level of the metal (below which most of the electrons of
the metal lie) and the conduction band of the semiconductor.

There can be different ways of defining the Schottky barrier:

• as the barrier height qφBn between the Fermi energy of the metal and the conduction band edge
in the semiconductor at the interface

• as the jump ∆Ems,Bn in the conduction band in the semiconductor at the interface with respect
to the ohmic case

both illustrated in Figure 2. The subscript n denotes that the barriers are defined for the electrons
(the barriers for the electrons from the metal towards the semiconductor may become negative for
p-type semiconductors).

We can derive the barrier height qφBn for the electrons as:

qφm = qφBn + qχs ⇒ qφBn = qφm − qχs

METAL SEMICONDUCTOR
E0
E0
qΦM qΦS qχS
ΔEms,Bn
qΦBn Ec
Ef Ef
Eg

Ev

Figure 2: Band diagram for a schottky contact

Considering the charge density models:

   
Ef − Ec Ev − Ef
n = Nc F1/2 p = Nv F1/2
kB T kB T

we can write the free carrier densities on the semiconductor side of the boundary as:

Ef − Ec (zc+ ) Ev (zc+ ) − Ef
   
n(zc+ ) = Nc F1/2 p(zc+ ) = Nv F1/2
kB T kB T

This expression may be rewritten using the first approach for defining the Schottky barrier as:

(Ec (zc+ ) − Ef )0 + ∆Ems,Bn (Ev (zc+ ) − Ef )0 + ∆Ems,Bn

   
n(zc+ ) = Nc F1/2 − p(zc+ ) = Nv F1/2
kB T kB T

where (Ec (zc+ ) − Ef )0 is the distance between the semiconductor conduction band edge and the metal
Fermi level at the contact when the contact is ohmic (and the only influence on the bands comes from
the electrostatic potential).
Since (Ec (zc+ ) − Ef )0 is given by the electrostatic potential only (the only contribution from the
materials is the one from the MS junction, which we already take into account with ∆EmsBn or qφBn )
we can rewrite it as:
   
(Ec (ϕ) − Ef )0 + ∆Ems,Bn (Ev (ϕ) − Ef )0 + ∆Ems,Bn
n(zc+ ) = Nc F1/2 − p(zc+ ) = Nv F1/2
kB T kB T

Alternatively, using the second approach for defining the Schottky batterier we can rewrite the con-
centrations as:
   
+ q φBn + Eg − qφBn
n(zc ) = Nc F1/2 − p(zc ) = Nv F1/2 −
kB T kB T

To determine the boundary conditions on the potential we must impose charge neutrality at the
contact:

+
ρ zc+ = p zc+ − n zc+ + ND zc+ − NA− zc+ = 0

where the populations are given by the above mentioned expressions.

Notice that the electric field is not affected by a Schottky contact

The two possible definitions of the Schottky barriers can be rewritten in terms of the fundamental
parameters of the materials as:
∆Ems,Bn = qφm − qφs
qφBn = qφm − qχs
We will adopt here the approach using the workfunction difference ∆Ems,Bn for specifying the Schottky
barrier.
Other commercial simulators (e.g. Synopsys Sentaurus) use instead the approach with qφBn .

This kind of condition is of Dirichlet type, as it imposes an explicit condition on the potential directly.