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Lecture by D. A. McQuarrie on the Kronig-Penney model for solids

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ISSN 1430-4171 http://journals.springer-ny.com/chedr 10.1007/s00897960003a

In the Classroom

**The Kronig-Penney Model: A Single Lecture Illustrating the Band Structure of Solids
**

DONALD A. MCQUARRIE Department of Chemistry University of California-Davis Davis, CA 95616, USA mquarrie@mcn.org

**In this paper we present a relatively simple quantummechanical model of the solid state
**

. . . that can easily

simple model of a crystalline solid that leads to an electronic band structure is presented. The development requires no quantum mechanics beyond that taught in most physical chemistry courses and can be taught in a single one-hour lecture. In spite of the ever increasing importance of solid-state chemistry, little solid-state theory is taught in most physical chemistry courses. In this paper we present a relatively simple quantummechanical model of the solid state that requires no more quantum theory than is taught in any standard physical chemistry course and that yields directly the band electronic structure of crystalline lattices. Furthermore, the material here can easily be presented in one lecture. The model that we shall present was ﬁrst formulated in 1930 by R. de L. Kronig and W. G. Penney [1] and is called the Kronig-Penney model. Although the Kronig-Penney model is discussed in a number of solid-state physics texts [2],

A

be presented in one lecture.

THE KRONIG-PENNEY POTENTIAL. The solutions to Equations 2 are ψ1 = Ai α x + Be−i α x and 0<x <a (3a) ψ2 = Ceβ x + De−β x −b < x <0 (3b) . The mathematical form of the repeating unit of the potential is V (x ) = V0 =0 −b < x < 0 0<x <a (1) As shown in Figure 1. 1. the potential has a period of c = a + b. ISSN 1430-4171 http://journals. it is the periodicity of the potential that is the crucial property that yields electronic band structure.com/chedr S 1430-4171 (96) 01003-5 FIGURE 1.springer-ny. The Schr¨ odinger equation for this model is d 2ψ 2m E + ψ =0 2 dx2 2m ( E − V0 ) d 2ψ + ψ =0 2 dx2 0<x <a (2a) −b < x <0 (2b) The coefﬁcients in both of these equations are constants. INC. so the solutions are similar to that of a particle in a box. NO. 1 THE CHEMICAL EDUCATOR c 1996 SPRINGER-VERLAG NEW YORK. it is usually developed in a way that makes it fairly abstruse to most chemistry undergraduate students.2 / VOL. The Kronig-Penney model is represented by the one-dimensional periodic potential shown in Figure 1. Even though the model is one-dimensional.

or that (8) t = e2π il / N l = 0.springer-ny. The fact that the potential is periodic imposes a restriction on the form of the wave function ˆ that shifts y (x ) by a distance c. Thus we ﬁnd that t must be one of the N roots of unity. The resulting wave function y (x ). . We can apply this translation operator repeatedly to obtain ˆ n y(x ) = t n y(x ) = y(x + nc) T (7) At this point we shall apply a periodic boundary condition that pictures the one-dimensional lattice to be a ring of N atoms. 1. this condition has no physical consequence. t becomes t = eikc and so we can write ψ(x + c) = eikc ψ(x ) (10) . then we have ˆ N y( x ) = t N y( x ) = y( x + N c ) = y( x ) T or that t N = 1. 1 THE CHEMICAL EDUCATOR c 1996 SPRINGER-VERLAG NEW YORK.com/chedr S 1430-4171 (96) 01003-5 where α= and (2m E )1/2 (4) β= [2m (V0 − E )]1/2 (5) are real quantities if we assume for the time being that E < V0 . . 1. If we apply this boundary condition to Equation 7.3 / VOL. N − 1 (9) Deﬁning k by k = 2π l / N c. Clearly if N is large. Deﬁne an operator T y (x + c) must be a multiple of y (x ). This (standard) boundary condition is called the Born-von Karmen boundary condition [3]. and so we write ˆ y( x ) = t y( x ) = y( x + c ) T (6) where t is a constant that is of magnitude unity. ISSN 1430-4171 http://journals. . 2. . NO. INC. so that y (x ) = y (x + N c).

If ψ1 (x ) denotes ψ(x ) for −b < x < 0 and ψ2 (x ) denotes ψ2 (x ) for 0 < x < a . but its ﬁrst derivative must also be periodic. INC. then these two boundary conditions read ψ 1 (0) = ψ 2 (0) and ψ 1 (0) = ψ 2 (0) (13) where the prime denotes the ﬁrst derivative. 1 THE CHEMICAL EDUCATOR c 1996 SPRINGER-VERLAG NEW YORK. The solutions to Equations 2 yield four integration constants. Two of these boundary conditions can be taken to be that y (x ) and its ﬁrst derivative must be continuous across any discontinuity in the potential. and we shall impose this condition at the point x = 0. Any wave function for a periodic potential of period c must necessarily have that form. and so we require four boundary conditions to determine them. Therefore. NO. ISSN 1430-4171 http://journals.springer-ny. Equations 13 give the two equations A+B =C+D βC − β D = i α A − i α B (15) . Furthermore. u (x ) = u (x + a ) and so not only is u (x ) periodic. To see that this must be so.4 / VOL.com/chedr S 1430-4171 (96) 01003-5 Now. we write ψ(x + c) = u (x + c)eik (x +c) = eikc u (x + c)eikx = eikc u (x )eikx = eikc ψ(x ) (12) as in Equation 10. Equation 11 is a fundamental result of solid-state physics and is known as Bloch’s theorem [4]. 1. any function y (x ) satisfying this equation can be written in the form ψ(x ) = u (x )eikc (11) where u (x ) is a periodic function with period c (u (x + c) = u (x )). from Bloch’s theorem. we have the two conditions u (−b) = u (a ) and u (−b) = u (a ) (14) These four boundary conditions are sufﬁcient to determine y (x ) completely.

) Equation 18 may appear to be hopeless. Therefore 2m (V0 − E ) 2 = (1 − ε) (20) 1 − 2ε β 2 − α2 = 1/2 2αβ 2ε (1 − ε)1/2 (21) .5 / VOL. and D .com/chedr S 1430-4171 (96) 01003-5 and Equations 14 give Aei (α−k )a + Be−i (α+k )a = Ce−(β −ik )b + De(β +ik )b i (α − k ) Aei (α−k )a − i (α + k ) Be−i (α+k )a = (β − ik )Ce−(β −ik )b − (β + ik ) De(β +ik )b (16) In order for there to be a nontrivial solution to the above four equations for A. INC. 1 THE CHEMICAL EDUCATOR c 1996 SPRINGER-VERLAG NEW YORK. This gives us the determinantal equation e(ik −β)b e(ik +β)b ei α(α−k ) ei α(α+k ) (β − ik )e(ik −β)b −(β + ik )e(ik +β)b i (α − k )eia (α−k ) −i (α + k )eia (α+k ) 1 β 1 −β 1 iα 1 −i α =0 (17) It is straightforward. B . to show that Equation 17 is equivalent to β 2 − α2 sinh(β b) sin(α a ) − cosh(β b) cos(α a ) = cos(a + b)k 2αβ (18) (The step-by-step procedure is outlined in the Appendix for completeness. the determinant of their coefﬁcients must vanish. although it is certainly not really necessary to carry it out in class. albeit lengthy.springer-ny. 1. but it can be cast into a more transparent form. NO. C . or anywhere else for that matter. From Equations 4 and 5 we have α2 = and 2mV0 E 2mV0 ε = 2 V 2 0 2mV0 2 (19) β2 = where ε = E / V0 . ISSN 1430-4171 http://journals.

1 THE CHEMICAL EDUCATOR c 1996 SPRINGER-VERLAG NEW YORK. for a ﬁxed potential. For the case in which ε > 1. For ε > 1. INC. NO. we shall write Equations 24 through 26 collectively as F (ε) = cos[ka (1 + r )] (27) where F (ε) is given by the left-hand sides of Equations 24 for ε < 1 and by the left-hand side of Equation 25 for ε > 1. Equation 27 gives ε as a function of ka for all values of ε for ﬁxed values of r and A. Equation 18 becomes (1 − 2ε) sin[r A(ε − 1)1/2 ] sin( Aε 1/2 ) + (25) 1 / 2 1 / 2 2ε (ε − 1) cos[r A(ε − 1)1/2 ] cos( Aε 1/2 ) = cos[ka (1 + r )] ε > 1 At the point ε = 1 both Equations 24 and 25 give cos A − rA sin A = cos[ka (1 + r )] 2 ε=1 (26) For notational convenience. 1. ISSN 1430-4171 http://journals. it can . Equation 18 becomes (1 − 2ε) sinh[r A(1 − ε)1/2 ] sin( Aε 1/2 ) + (24) 1 / 2 1 / 2 2ε (1 − ε) cosh[r A(1 − ε)1/2 ] cos( Aε 1/2 ) = cos[ka (1 + r )] ε < 1 Equation 24 is valid for the case in which ε < 1. or. we replace the factor (1 − ε)1/2 by i (ε − 1)1/2 and use the identities sinh i z = i sin z and cosh i z = cos z for ε > 1. Using Equations 21 through 23. b 2mV0 βb = 2 a and 1/2 a ε 1/2 = r A(1 − ε)1/2 (22) αa = 2mV0 2 1/2 a ε 1/2 = Aε 1/2 (23) where r = b/a and A = (2mV0 / 2 )1/2 a are parameters whose values are ﬁxed by the potential.springer-ny.com/chedr S 1430-4171 (96) 01003-5 Furthermore. Although it is not possible to solve Equation 27 analytically. at least in principle. it gives ε(ka ).6 / VOL. in other words.

NO. . let’s invert Equation 27 and write k ∝ cos−1 F (ε). which is just a function of ε for a ﬁxed potential. The only allowed values of ε are those for which F (ε) lies between the two horizontal lines. INC. as shown in Figure 3. be easily solved graphically. A solid will act as a conductor. This distribution of allowed energies illustrates the band structure of crystalline solids.com/chedr S 1430-4171 (96) 01003-5 FIGURE 2. 1. It is customary to present the results in Table 1 as a plot of ε against the wave vector k . A PLOT OF F (ε). The two horizontal lines in Figure 2 represent the two extreme values of cos[ka (1 + r )]. To see how this plot is obtained. depending upon the electronic population of the bands and their separations.7 / VOL. is plotted against ε in Figure 2 for A = 10 and r A = 2. THE LEFT-HAND SIDE OF EQUATION 27. The value of cos[ka (1 + r )]. the lefthand side of Equation 27 lies between +1 and −1. an insulator. ISSN 1430-4171 http://journals. THE ONLY ALLOWED VALUES OF ε ARE THOSE FOR WHICH F (ε) LIES BETWEEN +1 AND −1. AGAINST ε. 1 THE CHEMICAL EDUCATOR c 1996 SPRINGER-VERLAG NEW YORK. These values are given in Table 1. the only allowed values of ε are those for which F (ε). the allowed values of ε fall into continuous regions separated by gaps. As either Figure 2 or Table 1 indicates. consequently. The function F (ε). or a semiconductor.springer-ny. the right-hand side of Equation 27. must lie between +1 and −1.

0616–0. According to Figure 2 and Table 1.9192–1.3980–1.6652 0.9791–2. 1 THE CHEMICAL EDUCATOR c 1996 SPRINGER-VERLAG NEW YORK.0744 0. NO.0616.8 / VOL.0616. and so ka (1 + r ) = p .6850– .2425.springer-ny.com/chedr S 1430-4171 (96) 01003-5 FIGURE 3. ISSN 1430-4171 http://journals. As ε varies from 0. 1. for values of ε from 0 to 0. As ε varies from 0.1776 1. THE DASHED LINE IS THE PARABOLIC RESULT FOR FREE ELECTRONS.2965 0.20 and A = (2mV0 )1/2 / = 10.5325–0. F (ε) is greater than one and so there is no real value of k ( or really ka (1 + r )) that satisﬁes Equation 27.6190 2. k = 0. INC.8305 1. The allowed values of ε = E / V0 for the potential shown in Figure 1 with r = b/a = 0.0744 to 0. A PLOT OF ENERGY ε AGAINST WAVE NUMBER K SHOWING THE BAND GAPS THAT APPEAR WHEN K A(1 + R ) = N π .0744. cos[ka (1 + r )] varies from +1 to −1. band 1 2 3 4 5 6 7 range of ε 0.0616 to 0.2425–0. there is no real TABLE 1. At ε = 0.

β = i α and so (β 2 − α 2 )/2αβ = i . we get the series of discontinuities in the plot of ε against k (or really ka (1 + r )) as shown in Figure 3. At ε = 0. Equation 29 is shown as the parabola in Figure 3. and so Aε 1/2 = ±n π .springer-ny. sin Aε 1/2 . Therefore. Therefore. so that the factor multiplying the ﬁrst term in Equation 24 becomes 1/2ε 1/2 . NO. the ﬁrst term in Equation 24 dominates the second term and we have er A sin Aε 1/2 = cos[ka (1 + r )] 1 / 2 4ε (30) The factor in front of sin Aε 1/2 approaches inﬁnity for large values of V0 and so sin Aε 1/2 must approach zero in order that the value of left-hand side of Equation 30 lie between +1 and −1. and another band gap appears in Figure 3. which is a large quantity. In the limit. It is instructive to compare the result shown in Figure 3 with that of a free electron. 1. then ε is small. ISSN 1430-4171 http://journals. In that case. At ε = 0. then. from Equation 4 we ﬁnd that (28) E= k 2m 2 2 (29) for a free particle. Continuing this argument. INC.2425.com/chedr S 1430-4171 (96) 01003-5 value of k that satisﬁes Equation 27. The other extreme limit is to let V0 be large. Equation 18 becomes − sin α b sin α a + cos α b cos α a = cos α(a + b) = cos k (a + b) or that α = k . in which case we should obtain the energies of a particle in a box. or. We can obtain this result by letting V0 = 0 in Equation 18. 1 THE CHEMICAL EDUCATOR c 1996 SPRINGER-VERLAG NEW YORK. (31) .9 / VOL. If V0 is large. ka (1 + r ) now equals 2π . Using the fact that sinh i α b = i sin α b and that cosh i α b = cos α b.2965. ka (1 + r ) once again equals π . using the deﬁnition of A. n2h 2 E= 8ma 2 which represent the allowed energies of a particle in a box.

W. Principles of Modern Physics.springer-ny. (2) Multiply rows 3 and 4 of the result of step (1) by e−ikb and note that c = a + b. 5. 1 THE CHEMICAL EDUCATOR c 1996 SPRINGER-VERLAG NEW YORK. de L. 1959. Solid State Physics. 2nd ed. S.10 / VOL. 1964. 3. McGraw-Hill: New York. 4. Saunders: Philadelphia. ISSN 1430-4171 http://journals. A. 1930. R. (4) Subtract 1/2 of column 2 from column 1 and 1/2 of column 4 from column 3. 2. C. B. 499. Proc. Leighton. NO. Dekker. Blakemore. Solid State Physics. Kronig. Penney. J. R. Group Theory and Quantum Mechanics.. (3) Now add column 1 to column 2 and column 3 to column 4. M. Roy. Tinkham. Quantum Theory of Solids. REFERENCES 1. Soc. . G. Kittell. McGraw-Hill: New York. INC. (London). 1976. 1962. Prentice-Hall: Englewood Cliffs.. NJ. John Wiley and Sons: New York. 1974. (5) Expand the resulting determinant about row 4 and ﬁnally get Equation 18. 1.com/chedr S 1430-4171 (96) 01003-5 Appendix The recipe for reducing Equation 17 to Equation 18 is as follows [5]: (1) First multiply row 3 of Equation 17 by ik and add the result to row 4. J. A130.

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