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VOLUME 85, NUMBER 9

1 MAY 1999

**Inﬂuence of imperfections on the dynamical response in model quantum cellular automata
**

I. I. Yakimenko, I. V. Zozoulenko, C.-K. Wang,a) and K.-F. Berggrenb)

¨ ¨ Department of Physics and Measurement Technology, Linkoping University, S-58183 Linkoping, Sweden

Received 6 October 1998; accepted for publication 27 January 1999 The time-dependent behavior of quantum cellular automata QCA with imperfections is examined. We have studied a chain of quantum cells with the imperfections introduced by i variations of intercellular distances, ii variations of intercell tunneling strengths, and iii stray charges. We ﬁnd that imperfections like these may easily impair the switching properties of semiconductor based QCAs. © 1999 American Institute of Physics. S0021-8979 99 04109-2

I. INTRODUCTION

In recent years, there has been a growing interest in the idea of new nanometer-scale electronic devices — quantum cellular automata QCA .1–6 In principle, devices of this kind exhibit all the advantages of quantum mechanically operated devices with locally interconnected architecture. Consequently, they are expected to possess smaller size and higher operational speed in comparison with traditional electronic semiconductor devices for computing. The idea of QCA is based on using a unit cell consisting of quantum dots as building blocks for regular arrays of Coulomb coupled cells. The bistability of the cells is achieved by two electrons occupying each cell. The state in a cell may be switched by means of the Coulomb interactions with electrons belonging to the neighboring cells. As a result, the propagation of a signal along the system can be realized in the absence of direct transfer of charges between cells which in turn promises to the low power consumption and high operational speed of these devices. Recently, the dynamic behavior of QCA has been investigated in the case of weak4 and strong5 coupling to the environment. The results of those studies clearly show that a successful operation of these kinds of arrays depends crucially on the dissipative environment which allows an array to relax quickly into its ground state. In Refs. 4 and 5 mostly the dynamics of regular arrays was considered. In reality, however, semiconductor QCAs are never free from fabrication imperfections. Therefore, the intriguing question arises how such imperfections affect the proper operation of QCAs. Furthermore, the study of imperfections is obviously linked with such problems as possible unidirectionality and metastability of QCAs systems which are widely discussed in the literature.7,8 To solve these problems and in view of the operational model of QCAs, one should therefore consider the dynamics directly rather than focusing on the steady-state calculations. In this article, we will describe the inﬂuence of imperfections stemming from: i changes of intercellular distance, ii changes of the height of the interdot barriers,

a

and iii presence of stray charges. In Sec. II, the model of chains of quantum cells with imperfections is outlined. The results of our numerical study of the inﬂuence of imperfections on the dynamical response of QCA and their discussion are presented in Sec. III. Some concluding remarks are found in Sec. IV.

II. MODEL

We consider a chain of quantum cells consisting of a driver cell on the left end and a number of other quantum cells interacting electrostatically. The unit cell of the chain is formed by quantum dots in the corners of a square, containing two electrons Fig. 1 . Each cell possesses two equivalent quantum states corresponding to the electrons placed in a given diagonal of square. Any such displacement is called ‘‘polarization’’ of the cell.1 This polarization can be regulated by external driving forces, for instance, by change of the polarization of the driver cell. Following the lines of the original articles,1,2 we will describe each cell by the extended Hubbard-type Hamiltonian H

m,

ˆ E 0,m V m n m, ˆ† ˆ a m, a m

m,

Lm

1,m

ˆ† am

1,

ˆ a m,

1,

m

ˆ ˆ E Q n m,↑ n m,↓

,

VQ

m m , ,

ˆ ˆ n m, n m

Rm Rm

.

1

Present address: Dept. of Physics, Shandong Teacher’s University, Jinan, Shandong, 250014, P.R. China. b Electronic mail: kfb@ifm.liu.se 0021-8979/99/85(9)/6571/6/$15.00 6571

ˆ† ˆ Here a m, (a m, ) is the operator of annihilation creation of ˆ an electron in dot m with spin ; n m, is the number operator for the mth dot; E 0,m is the on-site energy at dot m deﬁned by the other sources, for example, by applied voltages at the driver cell below we put E 0,m E 0 and let E 0 0 for the reference energy and V m is the potential energy of an electron in dot m due to the presence of the charges in other cells and other charges which can occur in the vicinity of a cell the so-called ‘‘stray charges’’ . The parameters L m 1,m , E Q and V Q represent the electron tunneling between nearest neighboring dots within one cell, the Hubbard energy, and the Coulomb interaction be© 1999 American Institute of Physics

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j where m (t) is the expectation value of the number operator for dot m in jth cell j m

t

ˆj t nm

t .

7

FIG. 1. Schematic diagram of a chain of cells. The left most cell is chosen as a driver cell. If the two electrons occupy dots 1 and 3 or 2 and 4), the polarization is deﬁned as P 1 or 1).

tween electrons in two different dots, respectively. At last, Rm Rm is the distance between dots m and m in units of a, the distance between two adjacent dots. The imperfections enter into the Hamiltonian Eq. 1 through the parameters V m and L m 1,m which incorporate the effects of changes of intercellular distance and the inﬂuence of the stray charges (V m ) and the interdot tunneling (L m 1,m ). Our analysis of the dynamical response of chain of cells is based on the solution of the conventional time-dependent ¨ Schrodinger equation for each cell5 i t t H t . 2

Here (t) is the wave function for the cell of number j. In the process of calculations, we choose the cell j 1 as the driver and we assume that the polarization of the driver P 1 (t) is changed linearly with time from one prescribed , the switch value at t 0 to another prescribed value at t time of the driver. For a more detailed description of the model, we refer the readers to our previous article.5

III. NUMERICAL RESULTS AND DISCUSSION A. Variations of the intercellular distances

To study the inﬂuence of the irregularities in the spatial displacement of the cells on the dynamics we take Hamiltonian 1 with L m 1,m L, specifying the potential V m as Vm Vm t VQ

m j m

t Ri,m , 8

(t) in a complete set of Expanding the wave function for two electrons with opposite spins occueigenstates t pying four dots in a cell t b t

t,

j

R j,m

3

**we arrive in the energy representation to the eigenvalue equation H
**

t

E t

t

4

which is valid for arbitrary time t, when the energy of the system is equal to E(t). The dependence of energy on t is driven by an external ﬁeld that varies with time for example, by the ﬁeld appearing due to a prescribed change of the polarization of the driver cell . Furthermore, using expansion 3 and introducing the phenomenological terms to describe the processes of inelastic scattering by means of decay constant , we obtain the following set of ordinary differential equations for the timedependent expansion coefﬁcients b (t) db t dt db 1 t dt where A 1 b* t b1 t 1 . iE t b t iE 1 t b 1 t 2 b t , 2, . . .,16, 5

A iA,

* b1 t

b1 t

2Im b 1 t

The quantity of our interest which have to be calculated numerically is the polarization of the jth cell ( j 1, . . . ,N) which is deﬁned according to1,2 as Pj t

j 1 j 1

t t

j 3 j 3

t t

j 2 j 2

t t

j 4 j 4

t t

,

6

where j i. This expression deﬁnes the potential at site m in ith cell due to the charges in all other cells j, is a ﬁxed positive charge with magnitude (1/2) e which is introduced for providing electroneutrality of the cell. It is essential to ensure charge neutrality. If not, our simulations show that proper switching cannot be achieved. In the case when there is a spacing error defect somewhere in the chain this is reﬂected in V m . This leads to a slight deviation of the Hamiltonian for the regular chain and the main question arises how much the defects of this kind will inﬂuence the temporal evolution of the polarization. Consider a cell which is placed relatively far away from the left driving cell, which, at some moment, is made to change its polarization. Obviously, such a cell experiences a weaker force from its left neighbor than from the right one and, as a result, it can loose the possibility to follow the polarization of the left cell, i.e., the chain does not switch into the new state as the polarization of the driver is changed. What is the limit of the deviation in the intercellular distances for which the chain still switches properly? This quantitative question can be answered by direct calculations of the temporal evolution for each particular case of the system of a certain length. Thus, in this article, we study the time-dependent behavior of the polarization in the chains containing three and six cells, taking the regular intercellular distance equal to 68 nm, 3.5 ps. The parameters involved in and the decay time Eq. 1 are evaluated using the simple two-dimensional parabolic conﬁnement potential5 as L 0.038 meV, E Q 8.53 meV, and V Q 1.7 meV. We assume that the polarization of the driver cell is changed linearly from 0 to 1 and from 1 to 1 to mimic a real switching process. The timestep is chosen small enough to ensure convergence. The results of the calculations for a chain containing six cells are shown in Figs. 2 and 3. Figure 2 a corresponds to the case when the distance between the ﬁfth and sixth cells exceeds the inter-

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Yakimenko et al.

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FIG. 3. Same as Fig. 2 but a spacing error of a 5% between the third and fourth cells and b 1% of regular distance between the driver and second cell.

driver cell and its nearest neighbor: in this case the operational capability of a chain as a whole disappears Fig. 2 c . At the same time, if the spacing error is scaled down to 5% in the middle of the chain Fig. 3 a and to 1% in the beginning of the chain Fig. 3 b , the chain switches well and

FIG. 2. Inﬂuence of the irregularities of intercellular distance on the timedependent behavior of the polarization for a chain consisting of six cells. The distance between nearest neighboring dots is a 34 nm. The initial distance between dots in nearest neighboring cells is d 2a 68 nm. The parameters L,E Q , and V Q are 0.038, 8.53, and 1.70 meV, respectively. A spacing error of 10%(d→1.1d) is introduced between a the ﬁfth and sixth cells, b third and fourth cells, and c ﬁrst driver and second cells.

cellular distance by 10%, i.e., the irregular spacing is placed between the two cells at the end of the chain. In this case, the cells maintain good switching properties in spite of the presence of a spacing error at the end of chain. However, if we put the defect in the middle of the chain, the switching properties of the ﬁrst and second cells are still satisfactory while the switching of the remaining cells fails totally Fig. 2 b . Finally, the situation is changed drastically if we put the spacing error in the beginning of the chain, i.e., between the

FIG. 4. Same as Fig. 2 but for a chain of three cells. The spacing (d→1.35d).

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FIG. 6. Dependence of the polarization of the output cell on the tunneling parameter L 1 in the second cell for the chain with six cells.

driver and ﬁrst cell does not destroy the switching Fig. 4 . This percentage deﬁnes the sharp border between functionality and nonfunctionality of the array. To understand the increased sensitivity of longer chains, it is instructive to inspect the level spacing for steady states. We then ﬁnd that shorter chains are simply more robust because of their larger level spacings see also Ref. 3 . The magnitude of typical energy splitting is 10 5 eV which leads to the higher sensitivity of longer chains to irregularities of the intercellular distance which cause energy shifts of the same order and hence mixing of states. Polarization properties therefore deteriorate. This mechanism becomes more pronounced when the polarization of the driver is small. This situation always occurs in the dynamic case when the driver is continuously altered and passes through P 1 0. Therefore, time-dependent simulations show greater sensitivity to irregularities in an array than time-independent ones do. In order to avoid the point where the polarization of the driver is near zero, Lent and Tougaw6 have proposed another operational mode, so-called adiabatic switching, when the polarization of the driver changes simultaneously with the height of interdot barriers.

B. Variations of the intercell tunneling strengths

FIG. 5. The temporal evolution of the polarization in the six-cell chain in the presence of defects of the interdot barriers in the second cell: a L 1 L /L 0.01 and b L 1 L /L 0.03.

the output of the chain does not deteriorate. We can only observe some delay in the switching of the cells which are situated to the right of the defect. These values represent the limit of possible errors of the intercellular distances. Therefore, we emphasize the great sensitivity of switching properties of the long chains to the presence of a spacing error, especially in the beginning of such chains. For comparison, we have studied also the inﬂuence of a change of intercellular distance on the switching of a chain with three cells. In this case, the situation is not so crucial: even with a spacing error of 35% occurring between the

The next case of interest is a regular chain with the interdot barriers changed in some cell in such a way that L 1,2 L 3,4 L and L 2,3 L 4,1 L 1 L, where we take L 0.038 meV, as in the calculations in the preceeding section. As the tunneling energies are increased, the two-electron wave function becomes less localized in the antipodal sites in the cell and the polarization of this cell becomes less than 1 which inﬂuences the consecutive cells. Thus, one can expect that even a completely polarized driver fails to polarize the chain. In other words, the cell with such a defect turns out to be a severe obstacle for propagating the polarization along the chain. This expectation is conﬁrmed by Figs. 5 a and 5 b showing the temporal evolution for the six-cell chain with the defect in the second cell which is given by two ﬁxed values of tunneling constant: a L 1 L /L 0.01 and b L 1 L /L 0.03. The dependence of the output polarization on the tunneling parameter L 1 is shown in Fig. 6. One notices that if the value L 1 is about 0.0399 meV, the polarization of the output

J. Appl. Phys., Vol. 85, No. 9, 1 May 1999

Yakimenko et al.

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FIG. 8. Inﬂuence of a stray charge on the polarization in the chain with six cells: a D 11a and b D 10a.

eters L 1 are 2.5L Fig. 7 a and 3L Fig. 7 b . In the case of the three-cell chain with the defect in the second cell, we found that the switching properties are not lost for the tunneling constant up to 2L. All these quantitative results give some information about the extent to which the disturbances in the interdot barrier heights inﬂuence the switching properties of QCAs.

C. Effect of stray charges

FIG. 7. Temporal evolution of the polarization in the six-cell chain in the presence of defects of the interdot barriers a in the fourth cell and b in the sixth cell.

cell falls quickly to zero. The transition to a nonswitching regime occurs near L 1 0.04 meV which corresponds approximately to the Coulomb-induced splitting between the energy levels of oppositely polarized states which is about 0.04 meV for our system . Thus, if the interdot barriers in the cell adjacent to the driver are changed only 5%, the switching properties of a chain as a whole are failed. This is in agreement with the results for the steady-state calculations performed in Ref. 9. The situation is not so crucial for the defects occurring in the middle Fig. 7 a or at the end Fig. 7 b of the chain. The corresponding threshold values of the tunneling param-

Common type of imperfections in real QCA arrays under discussion is linked with the presence of the stray charges. Here, we consider the effect of such a charge immersed in the same plane as the chain. Really, if the charge is close to the chain it introduces strong asymmetry into the energy levels which may completely erase the effect of Coulomb interaction coming from the neighboring cells. For instance, putting a point impurity with charge e at the distance D near the middle of a chain with six cells, we have obtained improper switching when the distance between the electron and chain less than 400 nm. The three-cell array shows the failure of switching when the stray charge occurs at a distance less than 140 nm. It appears that the transition between the two regions in which the chain either works or fails is rather sharp — a few nanometer only. This type of sharpness has also been found by Tougaw and Lent,10 who obtained it within the steady-state approximation. However, critical dis-

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Yakimenko et al.

taken into account. We study in detail the dependence of the switching properties of the model QCA on irregularities in the spatial distribution of the cells, on local variations of the interdot barriers, and on the presence of stray charges. The results of our numerical calculations demonstrate clearly that the dynamical switching of the long chains of quantum cells is very sensitive to the presence of perturbations of all kinds. For example, spacing errors especially in the beginning of the chain or a stray charge located a distance up to ﬁve intercellular distances away can completely destroy the switching abilities of a chain with six cells. To implement semiconductor based QCAs in practice, one often thinks of close-packed arrays of cells with, e.g., chains of cells working in parallel. The motion of electrons in one chain will then act as perturbing stray charges on adjacent chains. In view of the extreme sensitivity of a single chain, the entire array easily becomes very volatile under such circumstances. For a realization of functional QCAs, one should therefore try other operational modes, e.g., adiabatic switching involving a change of interdot barriers simultaneously with the switching of driver polarization,11 and/or other materials for further testing of the basic idea. Molecular systems appear to be attractive candidates in this context. They are normally perfectly reproducible and could allow for operation at room temperature because of smaller size.

ACKNOWLEDGMENT

FIG. 9. Effect of stray charge on the polarization in the chain with three cells a D 3.8a and b D 3a.

The ﬁnancial support of this work was received from the European Commision Esprit Project No. 23362QUADRANT .

C. S. Lent, P. D. Tougaw, and W. Porod, J. Appl. Phys. 74, 3558 1993 . C. S. Lent, P. D. Tougaw, W. Porod, and G. H. Bernstein, Nanotechnology 4, 49 1993 . 3 M. Governale, M. Macucci, G. Iannaccone, C. Ungarelli, and J. Martorell, J. Appl. Phys. 85, 2962 1999 . 4 P. D. Tougaw and C. S. Lent, J. Appl. Phys. 80, 4722 1996 . 5 C.-K. Wang, I. I. Yakimenko, I. V. Zozoulenko, and K.-F. Berggren, J. Appl. Phys. 84, 2684 1998 . 6 C. S. Lent and P. D. Tougaw, Proc. IEEE 85, 541 1997 . 7 S. Bandyopadhyay, B. Das, and A. E. Miller, Nanotechnology 5, 113 1994 . 8 R. Landauer, Philos. Trans. R. Soc. London, Ser. A 353, 367 1995 . 9 P. D. Tougaw and C. S. Lent, J. Appl. Phys. 74, 6227 1993 . 10 P. D. Tougaw and C. S. Lent, Jpn. J. Appl. Phys., Part 1 34, 4373 1995 . 11 G. H. Bernstein, G. Bazan, M. Chen, C. S. Lent, J. L. Merz, A. O. Orlov, W. Porod, G. L. Snider, and P. D. Tougaw, Superlattices Microstruct. 20, 447 1996 .

2 1

tances depend sensitively on the parameters of the dots and number of cells. To illustrate this, we reproduce in Figs. 8 and 9 several examples of the temporal evolution of the polarization in the cases of three- and six-cell arrays. For long chains, the system is evidently extremely sensitive to stray charges. Even small changes in the distance between the chain and stray charge situated near the chain induce strong changes in the polarizations of the cells.

IV. CONCLUDING REMARKS

In this article, we discuss the dynamical response of imperfect chains of quantum-dot cells to the change of the polarization of a driver cell using a phenomenological approach developed in Ref. 5 in which the dissipative processes are

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