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and K.

B. SUEUMAR Shallow Donor Binding Energies 643

phys. stat. sol. (b) 154,643 (1989)

Subject classification: 71.55; 71.38; S5.11; S7.11

School of Physics, Madurai Kumaruj Unieersityl)

Shallow Donor Binding Energies in Semiconductors

in a Magnetic Field

The binding energies of the P donor in Si and the Si and S donors in GaP a t the cation and anion
sites, respectively, in strong magnetic fields are calculated using a variational procedure. The
central cell effects are taken into account using an Yukawa type potential and its effects on the
ionization energies are obtained for various magnetic fields. In GaP the electron-lattice coupling
(polaronic effect) is also taken into account both, in fixing the parameters of the model potential
and also in the computation of binding energies. It is shown that the central cell effects are impor-
tant especially for magnetic fields of the order of y = 100. The contribution from the electron-
lattice coupling is small and seen to decrease with the increase of magnetic field in confirmation
with previous works. The central cell effect enhances the electron-lattice coupling appreciably,
the enhancement being 30 to lOOyo for the range of magnetic fields investigated.
Mit Variationsrechnung werden die Bindungsenergien von P-Donatoren in Si und Si- und S-
Donatoren in GaP auf Kationen bzw. Anionenplgtzen im starken Magnetfeld berechnet. Die
Zentralzelleneffekte werden mit einem Yukawapotential beriicksichtigt und seine Einflusse auf
die Ionisierungsenergien ftir verschiedene Magnetfelder erhalten. In GaP wird die Elektronen-
Gitterkopplung (Polaroneffekt) ebenfalls beriicksichtigt, sowohl bei der Festlegung der Parameter
des Modellpotentials als auch bei der Berechnung der Bindungsenergien. Es wird gezeigt, daI3 die
Zentralzelleneffekte besonders wesentlich sind fur Magnetfelder der GroBenordnung y = 100.
Der Beitrag der Elektronen-Gitterkopplung ist gering und nimmt mit wachsendem Magnetfeld
in tfbereinstimmung mit friiheren Arbeiten ab. Der Zentralzelleneffekt erhoht die Elektronen-
Gitterkopplung wesentlich, die Erhohung betragt 30 bis lOOyo fur den untersuchten Magnetfeld-

1. Introduction
The problem of a donor electron in a magnetic field has attracted considerable atten-
tion in the past. Some of the interesting results or phenomena are the following:
(i) the magnetic freeze-out of the carriers 113, (ii) the evolution of eigenstates from
hydrogenic states [2], (iii) the distinction between the shallow and deep levels [3],
and (iv) superconductivity in a many-valley semiconductor [4]. I n a n earlier paper
[5], the polaronic effect in a strong magnetic field has been studied and it has been
shown that the elect'ron-lattice coupling weakens. Cahay and Kartheuser [6] have
also studied the binding energy of a shallow donor in a magnetic field using a model
potential following Ning and Sah [7] and obtained similar results for donor polariza-
bilities (see Fig. 2 of [6]).
I n the present work, we investigate first how the contribution from central cell
effects are modified systematically in a magnetic field representing the central cell
effects by a Yukawa-type potential. We have taken P donor in Si and Si and S donors

1) Madurai 625021, India.

41 *

in GaP as examples. Unlike the elemental semiconductor Si, in GaP the donor elec-
tron is coupled t o the LO phonon also. Hence the donor binding energies are shifted
downwards by this polaronic effect. In the present work, the contributions from these
two effects are computed separately for different magnetic fields, which to our knowl-
edge has not been done previously. I n a sense this work is a continuation of the work
presented in [ 5 ] , in that the central cell effects are computed anew.
The model potential used is given in Section 2. The evaluation of the parameters
are also presented therein. The theory of the computation of the donor binding energies
in a magnetic field is presented in Section 3. The results obtained are discussed in
Section 4.

2. Model Potential
It is known that the ionization energies of a shallow donor in the absence of the mag-
netic field deviate very much from the values predicted by the Kohn and Luttinger
effective mass theory [8]. The deviations are attributed to certain physical effects like
(i) the impurity potential being different from the simple Coulombic form, (ii) the di-
electric screening being different from a constant, namely the static dielectric con-
stant, (iii) the impurity size being different 'from the host atom size, and (iv) the
degeneracy associated with the conduction band minimum in many semiconductors
(multivalley effect). As yet no satisfactory theory t o include all these effects, especially
the last one, is available [9, lo], it is usually assumed that a model potential with
parameters represents these effects [3, 71.
We use a model potential,

where the first term represents the long-range binding and the second term accounts
for the central cell effects. wo and LC) are parameters to be fixed using two of the available
binding energies. vo represents the strength of the potential and cc) its range. For P
donor in Si, v, and w are fixed using the lS(A,) and 2S(A,) energies, viz. 45.47 and
8.95meV, respectively. Keeping w t o be approximately the ionic radius of P , the
parameters are fixed using the variational ansatz p / i z e x p (-/?r). The experimental
ionization energy of a donor in GaP is a cumulative effect of the central cell effects,
the electron-lattice coupling, and the long-range Coulomb potential. Hence in the
fixation of the parameters, the contribution from the electron-lattice coupling must
be removed. The values of the shift of the ionization energies due t o the electron-
lattice coupling were taken from [ll]. The potential parameters and the ionization
energies are given in Table 1.

Table 1
Potential parameters and experimental ionization energies

w VO Ei0n
(at. units) (at. units) (meV)

P (Si) 1.19 1.30 45.47

Si (Ga) 1.62 1.17 82.1 68.09+)
s (PI 1.17 1.13 104.1 90.09+)

+) Ionization energies obtained after omitting the (e-1) coupling.

Shallow Donor Binding Energies in Semiconductors in a Magnetic Field 645

3. Donor Electron in a Magnetic Field

Without electron-lattice coupling, the Hamiltonian of the donor electron in a mag-
netic field along the z-direction, omitting spin, is given by

H = -

I n writing the above Hamiltonian we have used as the unit energy hwc, where cu,
is the cyclotron frequency, and as the unit length the cyclotron radius, viz. 1 =
= ( h / 2 r n ~ , ) ~and
/ ~ , cylindrical co-ordinates. The wave function for the ground state
is chosen as

where N is normalization constant and a and b are variational parameters. y =

= hwJ2 Ryd*, where Ryd* = rn*e4/%;h2 with E,, as the static dielectric constant.
The above wave function has been used widely for the calculation of ground state
properties [l, 51. The ground state energy of the Hamiltonian given in (2)is obtained
variationally. The ionization energy is defined as Eion= y - 2y( H)min,where {H),,,in
is the minimum expectation value obtained by the variational method. The results
are presented in Tables 2, 3, and 4.To have a justification for the above wave func-
tion, the results of a recent and more accurate calculation performed by Chen et al.
[2] are also presented in Table 2. A one-parameter wave function y = N exp ( -olr2)
leads t o unphysical values for the ionization energies for very strong magnetic fields
(see Table 2). It is therefore concluded that a t least two parameters are required t o
represent the electronic charge density in a magnetic field. I n the calculations the
contribution from the central cell term is computed separately.
To estimate the contribution from the electron-lattice coupling, we have used

Table 2
Ionization energies (in units of Ryd*) and variational parameters (in units of I )
in the absence of the central cell effect

present*) [2] present+)

1 1.524 1.661 1.513 0.72 0.81

5 2.616 2.751 2.344 0.90 1.33
10 3.328 3.476 2.538 0.94 1.62
25 4.565 4.70 1.795 0.97 2.04
100 7.20 - - 7.84 0.99 3.0

+) Calculated using a single-parameter Gaussian function.

*) Calculated using a two-parameter function.

Table 3
Ionization energies (in meV) of P donor in Si, Si and S donors in GaP

y donor Elonwhen
c.c.=O,a=O c.c.+O,a=O c.c.=O,a+O c.c.+O,a+O

1 P 47.84 49.97 - -
Si 62.96 68.63 66.58 73.42
S 62.96 68.53 66.58 72.15
5 P 82.13 91.73 - -
Si 108.10 133.85 111.31 142.97
S 108.10 133.44 111.31 138.18
10 P 104.48 125.83 - -
Si 137.69 196.45 140.22 200.58
S 137.69 195.46 140.22 199.53
25 P 143.31 208.46 - -
Xi 188.64 381.0 190.35 384.07
S 188.64 378.32 190.35 381.48
100 P 226.04 612.19 - -
Si 297.53 1505.02 298.26 1506.78
S 297.53 1515.76 298.26 1517.52

Column I11 is reproduced from Table 2; C.C. means central cell effect; c1 is the electron-lattice

following [5]. In (4), m* is the effective mass of the electron and u = AwLo(4zarZ)1/2
where 01 is the Frohlich coupling constant. This contribution has been estimated with
and without the central cell term in the Hamiltonian (the central cell term influences
the a and b parameters). These results are also presented in Table 3.

4. Results and Discussion

One of the drawbacks of the wave function used in the present work, viz. (3), is that
it does not reduce t o the ground state hydrogenic wave function when the magnetic
field is switched off. I n spite of this, from Table 2 we find that this wave function leads
to results which are in good agreement with other calculations, using more suitable
wave functions. I n fact, the agreement is excellent for very strong magnetic fields,
Y 10.>
Table 4
Variational parameters (in at. units) obtained for P donor in Si and Si and 8 donors
in Gap
Y 1 5 10 25 100
C.C. = 0 C.C. *0 C.C. = 0 ex. 9 0 C.C. =0 C.C. *0 c.c.=o c.c.90 c.c.=o C.C.+O

a P 19.35 18.27 10.81 10.45 7.99 7.65 5.21 4.89 2.66 2.42
Si 15.20 13.94 8.50 7.74 6.28 5.61 4.10 3.46 2.09 1.65
S 15.20 13.94 8.50 7.74 6.28 5.61 4.10 3.55 2.09 1.63
b P 21.76 20.15 15.98 14.18 13.77 11.47 10.96 7.95 8.06 3.84
Si 17.11 14.99 12.56 10.01 10.82 7.41 8.62 4.56 6.34 1.99
S 17.11 15.20 12.56 9.82 10.82 7.48 8.62 4.65 6.34 1.94
Shallow Donor Binding Energies in Semiconductors in a Magnetic Field 647

From Table 3, we arrive a t the following conclusions:

(i) The central cell effects increase the ionization energy; the increase being more
pronounced for very strong magnetic fields. This result can easily be understood as
follows. The stronger the magnetic field, the more localized is the donor wave func-
tion near the impurity in the plane having the magnetic field as the normal. This
means that the donor electron is influenced more strongly by the central cell effects.
This follows clearly from Tables 1 and 4 where u e note that a -+ 01 as y --f 00. Hence
we conclude that the central cell effects are very important in the computation of
the donor binding energies, especially that of the ground state in a magnetic field.
The above conclusions are valid for any doped semiconductor.
(ii) The shift in the ionization energy due t o the electron-lattice coupling given by
(4)is the result of the perturbation theory [5]. It has been observed both in [5] and
from Table 3 that the electron-lattice coupling is softened in a magnetic field. I n
the presence of the central cell effect the softening is more prominent. The polariza-
bility of the donors in polar. seniiconductors in a magnetic field has been computed
in [6]. These authors conclude that the choice of the model potential is important and
the contribution from electron-lattice coupling is large (30 to 50%). However, our
results indicate a shift of about lo?/, in the ionization energy for smallmagnetic fields.
(iii) We also notice that of the central cell effect and the electron-lattice coupling,
the former is far more significant than the latter when the donor electron is subjected
t o a strong magnetic field.

One of the authors (B.S) wishes to thank the C.S.I.R., India for the award of the senior
research fellowship.

[l] Y. YAFET,R. KEYES,and E. K.ADAMS, J. Phys. Chem. Solids 1, 137 (1956) and references
[2] Y. CHEN, B. GIL, and H. MATHIEU, Phys. Rev. B 34, 6912 (1986).
[3] W. POTZand P. VoaL, Solid State Commun. 48, 249 (1983).
[4] M. RASOLT, Phys. Rev. Letters, to be published.
[Fi] G. BALASUBRAMANIAN and K. NAVANEETHAKRISHNAN, Solid State Commun. 4'3, 855 (1984).
[6] M. CAHAY and E. KARTHEUSER, phys. stat. sol. ( b ) 121, 345 (1984).
[7] T. H. NINGand C. T. SAH,Phys. Rev. B 4, 3468 (1971).
[8] W. KOHN,Solid State Phys. 5, 257 (1957).
[9] M. ALTARELLIand W. Y. Hsu, Phys. Rev. Letters 43, 1346 (1979).
[lo] L. RESCAand R. RESTA,Solid State Commun. 29, 275 (1979).
[ l l ] A. ELANGOVANand K. NAVANEETHAKRISHNAN, Solid Stat.e Commun. 42, 189 (1982).
(Received February 21, 1989)

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