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Briefs
Self-Consistent Solution of the Schr odinger Equation in Semiconductor Devices by Implicit Iteration
A. Pacelli
Ec is the potential energy which enters the Schr odinger equation, also including a material-dependent conduction-band offset Ec : We have denoted the classical and quantum components of charge with cl and q , respectively. The function Fy is a generic FermiDirac integral, of order 0 for quantum-well problems, order 0 = for quantum wires. Also, AD is a coefcient depending on the dimensionality D of the electron gas

AbstractA novel iteration scheme for the self-consistent solution of the Schr odingerPoisson system in semiconductor devices is presented. The information from the eigenvalue problem is used to obtain a nonlinear Poisson equation that can be solved with the Newton method. The scheme has good stability properties and fast convergence. Examples are presented for the one-dimensional (1-D) calculation of quantized states in surface-channel and buried-channel MOS devices.

12

A2

m kB T h

2

pm3 k T p B : A1 =

2h 

(6)

The efcient solution of the Schr odinger equation is becoming of growing interest for a large variety of semiconductor device applications, from MOSFETs [1], [2] to advanced heterostructure devices [3]. Usually, a self-consistent solution is needed where the Poisson equation is also solved including the charge of quantized states. The problem can be approached by an iterative technique, where the Schr odinger and Poisson equations are solved in succession. The quantized charge obtained from the eigenvalue problem is inserted as a constant term into the Poisson equation; then, the resulting electrostatic potential is used to derive new eigenstates, and so on. This iteration is intrinsically oscillating, and becomes unstable when the quantized charge substantially modies the potential prole. Purpose of this brief is to introduce an alternative scheme, where the eigenstates are used as implicit terms in a modied nonlinear Poisson equation. This is opposed to the usual technique, where the quantized charge is an explicit term in the Poisson equation. It will be shown that this method has better stability than the explicit scheme, and very fast convergence. We will consider in the following the calculation of the selfconsistent eigenstates for electrons at thermal equilibrium. This requires the solution of the following system of equations:

0r(r) = cl + q 2 r  h n 0 2 r m3 + Ec n = En n
where

(1) (2)

+ () 0 N 0 ()) = e(p() + ND A +1 2 q = 0e AD j n j Fy ((Ef 0 En )=kB T ) n=0 Ec = 0e + 1Ec :

cl

(3) (4) (5)

In (1)(5), e is the electron charge, kB is the Boltzmann constant, is the dielectric constant, m3 is the electron effective mass,  is the electrostatic potential, n are the electron eigenstates, En are the corresponding eigenenergies, and Ef is the Fermi level.


For the sake of simplicity, we will neglect exchange and correlation terms, and assume a single isotropic effective mass. The term cl includes the charge which is assumed to be insensitive to quantization, i.e., the hole concentration p and the ionized dopant concentrations + 0 ND and NA : The solution of the set of equations can be carried out using the iterative algorithm described above [4][7]. This procedure does not necessarily converge, and special stabilization methods are usually needed to ensure or speed up convergence [4], [6]. The physical reason for the instability is the high sensitivity of the energy levels on the conning potential, and of the quantum charge q on the energy levels. This feedback can easily lead to numerical oscillations. One way to get around this problem is to consider the Fermi level as an unknown, assigning instead the total quantized charge [5]. Alternatively, the Newton method can be applied to the entire selfconsistent problem. An approximate Jacobian is used, which describes the modication of the eigenstates due to local variations in the electrostatic potential [4], [8]. An effective improvement of the method can be obtained by a simple physical argument. We know that in a classical system there exists a simple local dependence of electron concentration on the potential, through the density of states Nc and the order1/2 FermiDirac integral. Indeed, the classical nonlinear Poisson equation at thermal equilibrium poses no stability problems. We propose of retaining the basic classical scheme, only correcting the dependence of charge on potential according to the space-dependence of the wavefunctions. For example, in a MOSFET channel one consequence of quantization is the fact that the electron density is zero at the nodes of the wavefunctions, while it is enhanced between the nodes. Therefore we can introduce a modied density of electron states, which is zero at the wavefunction nodes, and gives the correct quantum charge when the correct conning potential is applied. In the modied algorithm, at the k-th iteration a set of spacek x and energies En k x is dependent effective state densities Nn dened such that

~()

~()

Manuscript received December 2, 1996. The review of this brief was arranged by Editor A. H. Marshak. This work was supported by MURST (The Italian Ministry of University and Scientic Research) and by CNR (The Italian National Research Council). The author is with the Dipartimento di Elettronica e Informazione and CEQSE-CNR, Politecnico di Milano, 20133 Milano, Italy. Publisher Item Identier S 0018-9383(97)04682-0.

k; n k are the eigenpairs at the current iteration. A potentialwhere En dependent quantum charge is then dened as
q

k 0 E k (x) ~ k ( ) = En c k (x) = AD j k (x)j2 ~n N n

En x

(7) (8)

k+1 (x) = 0e
Fy

+1 n=0

Nn x

~ k( )
(9)

k (x))=kB T ) ~n ((Ef 0 Eck+1(x) 0 E

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1170 IEEE TRANSACTIONS ON ELECTRON DEVICES, VOL. 44, NO. 7, JULY 1997

which is included into the modied nonlinear Poisson equation (1) at step k + 1: This equation will be solved for the unknown k+1 Ec [i.e., k+1 ; see (5)]. We note from (7) that the energy of the eigenstate becomes space-dependent, i.e., the argument of the FermiDirac integral is a function of position. The space k k+1 = Ec , that is, when dependence disappears only when Ec the algorithm reaches convergence. In this case, the denition (9) gives the same charge density as (4). This guarantees that the method will converge to the correct solution. During the iterative process, the eigenenergies are bent in order to obtain a charge term which responds to local variations of the electrostatic potential. This artifact trades consistency at each step for numerical stability of the method. By analogy with initial-value problems, we call this scheme implicit, because the quantized charge is written in (9) as a function of k+1 k instead of using the value Ec from the previous the unknown Ec k+1 iteration. The usual algorithm is recovered if we replace Ec k with Ec in (9), that is, by making the quantum charge an explicit term in the Poisson equation. As for the implicit methods used in initial-value problems, the complexity of each iteration increases, but stability is improved. However, since the classical Poisson equation already includes nonlinear terms (e.g., the concentration of holes), the addition of some extra terms increases only minimally the computational cost. The reason for the improvement in stability is that the feedback loop between potential and charge is replaced by a much weaker loop between potential and density of states. During the iterative process, the quantized charge shows very small oscillations, because the nonlinear dependence of the charge on potential in the Poisson equation effectively damps any instability. From a physical point of view, modulating the density of states amounts to changing the capacitance of the device. However, the capacitance is not very sensitive on the exact shape of the wavefunctions. Therefore, for a given applied voltage, the total induced charge will not vary much, although the spatial arrangement of the charges may change from one iteration to the next. This method can be coupled to a standard device simulator, replacing the classical charge terms in the Poisson equation with (9). However, if the Newton method is used for the Poisson solver, this extension also requires modications to the Jacobian matrix. If such a modication is not practical, the scheme described above can be approximated in a simpler way. At the k-th iteration, the classical electron concentration nk cl is computed for the currently available potential k , using the FermiDirac integral of order 1/2. The quantum concentration nk q is also computed from (4). Then k+1 is dened an effective conduction-band density of states Nc as

Fig. 1. Solid lines: Squared amplitudes of the electron eigenstates, for a MOS capacitor with channel doping of 1:25 1018 cm03 ; with a gate voltage of 5 V. The temperature is 300 K. The eigenstates have been aligned on their respective eigenenergies, and scaled to arbitrary units. Dashed line: potential energy Ec : All energies are referred to the Fermi level.

Fig. 2. L1 norm of the electrostatic-potential residual, as a function of iteration number. Solid line, diamonds: surface-channel MOS at 300 K. Dashed line, crosses: buried-channel MOS at 300 K. Dot-dash line, triangles: buried-channel MOS at 4.2 K.

nk q k+1 Nc = Nc k ncl

(10)

where Nc is the usual effective density of states for the conduction k+1 will be used in the (k + 1)-th iteration band. This modied Nc to obtain k+1 from a solution of the classical nonlinear Poisson equation. This approach is conceptually similar to that of van Dort et al. [9] and Hareland et al. [10], although in these works the self-consistency effect was simply modeled in the framework of a variational calculation [11], and the modied density of states was not inserted into a Schr odingerPoisson loop. It can be easily shown that for nondegenerate statistics, the simplied method of (10) is equivalent to the full implicit scheme. Differences show when degenerate statistics comes into play, because all dependence of charge on potential is now lumped into a single classical-like term. Therefore, the ability to deal with several eigen-

states, each showing a different relation between potential and charge, is lost. However, the simplied scheme has been proven to work well when a single eigenstate contributes most of the quantized charge. An application to the two-dimensional simulation of MOSFETs is reported elsewhere [12]. As an example of application of the full implicit algorithm, we discuss the calculation of electron eigenstates in a 1-D n-MOS capacitor at thermal equilibrium. The Poisson and Schr odinger equations are solved on the same mesh, using the standard box discretization scheme in one dimension [13]. The Schr odinger equation is written in the effective-mass approximation, considering the appropriate longitudinal and transverse masses [11]. The acceptor doping at the surface is 1:25 2 1018 cm03 ; the oxide thickness is 12 nm. Fig. 1 shows the eigenfunction squared amplitudes j n j2 for an applied gate voltage of 5 V at 300 K, superimposed with the potential energy Ec : The solid line in Fig. 2 shows the convergence of the electrostatic potential for the case of Fig. 1. The L1 norm of the residual k+1 0 k is plotted as a function of iteration number. The residual decreases by almost one order of magnitude at each iteration, starting from an initial guess taken from the classical solution to the same problem. It should be observed that the rst iteration reduces the error by almost two orders of magnitude. This is due to the fact that the rst solution of the Schr odinger equation already supplies a much better estimate for the effective density of states than the classical

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ACKNOWLEDGMENT The author is indebted to A. Spinelli, A. Galick, A. Trellakis, and R. Sacco for many valuable discussions and suggestions. REFERENCES
[1] S. Takagi and A. Toriumi, Quantitative understanding of inversionlayer capacitance in Si MOSFETs, IEEE Trans. Electron Devices, vol. 42, pp. 21252130, Dec. 1995. [2] C.-Y. Hu, S. Banerjee, and R. Sivan, Quantization effects in inversion layers of PMOSFETs on Si (100) substrates, IEEE Electron Device Lett., vol. 17, pp. 276278, Feb. 1996. [3] M. Macucci, K. Hess, and G. J. Iafrate, Simulation of electronic properties and capacitance of quantum dots, J. Appl. Phys., vol. 77, pp. 32673276, 1995. [4] F. Stern, Iteration methods for calculating self-consistent elds in semiconductor inversion layers, J. Comput. Phys., vol. 6, pp. 5667, 1970. [5] C. Moglestue, Self-consistent calculation of electron and hole inversion charges at silicon-silicon dioxide interfaces, J. Appl. Phys., vol. 59, pp. 31753183, 1986. [6] T. Kerkhoven, A. T. Galick, U. Ravaioli, J. H. Arends, and Y. Saad, Efcient numerical simulation of electron states in quantum wires, J. Appl. Phys., vol. 68, pp. 34613469, 1990. [7] J. Su ne, P. Olivo, and B. Ricc o, Self-consistent solution of the Poisson and Schr odinger equations in accumulated semiconductorinsulator interfaces, J. Appl. Phys., vol. 70, pp. 337345, 1991. [8] S. E. Laux and F. Stern, Electron states in narrow gate-induced channels in Si, Appl. Phys. Lett., vol. 49, pp. 9193, 1986. [9] M. J. van Dort, P. H. Woerlee, and A. J. Walker, A simple model for quantization effects in heavily-doped silicon MOSFETs at inversion conditions, Solid-State Electron., vol. 37, pp. 411414, 1994. [10] S. A. Hareland, S. Krishnamurthy, S. Jallepalli, C.-F. Yeap, K. Hasnat, A. F. Tasch, Jr., and C. M. Maziar, A computationally effcient model for inversion layer quantization effects in deep submicron n-channel MOSFETs, IEEE Trans. Electron Devices, vol. 43, pp. 9096, Jan. 1996. [11] T. Ando, A. B. Fowler, and F. Stern, Electronic properties of twodimensional systems, Rev. Mod. Phys., vol. 54, pp. 437672, 1982. [12] A. Spinelli, A. Benvenuti, and A. Pacelli, Investigation of quantum effects in highly doped MOSFETs by means of a self-consistent 2-D model, in IEDM Tech. Dig., 1996, pp. 399402. [13] R. S. Varga, Matrix Iterative Analysis Englewood Cliffs, NJ: PrenticeHall, 1962.

Fig. 3. Squared amplitude of the eigenstates for a sample MOS device with a buried-channel prole at 300 K. Zero voltage is applied between gate and substrate. Dashed line: potential energy Ec : All energies are referred to the Fermi level.

solution, supporting the validity of simplied models such as those of [9], [10]. The fast convergence of the implicit scheme was veried for all gate bias voltages, without applying any further stabilization technique. For comparison, the explicit scheme with no underrelaxation could converge only for very low inversion concentrations (below 1011 cm02 ). In order to check the effectiveness of the method for large numbers of eigenstates, a simple buried-channel prole was simulated, also at 300 K. In this case, about 10 quantized levels contribute to the total charge (Fig. 3). Convergence for this case is illustrated by the dashed line in Fig. 2. The initial error is lower than for the surface-channel case, because the classical solution is a better approximation for the self-consistent charge. The convergence is otherwise almost the same as for the surfacechannel device. The convergence speed was also observed to be weakly dependent on temperature, as demonstrated by the dotdash line in Fig. 2 which shows the convergence for the same device at 4.2 K. At this temperature, eight eigenenergies lie below the Fermi level. On the other hand, convergence speed is almost independent of temperature for the surface-channel device, where only one eigenstate supplies most of the inversion charge under all circumstances. We note that, since an L1 -norm accuracy of the order of 1005 V is satisfactory for most purposes, only four or ve iterations are needed in practice for calculations at 300 K starting from a classical initial guess. Moreover, when applied to the simulation of C 0V curves, this scheme usually requires only one or two iterations per bias point. In k ) computed for a given bias is usually a very ~ k; E fact, the set (N n ~n good estimate of the state-density for another gate voltage within a few kB T s. This is due to the fact that a small change in the conning potential does not affect substantially the height of the levels with respect to the potential prole, and their overall shape, both of which are correctly described by the localized state densities. Concluding, we have presented a simple and efcient scheme for the self-consistent solution of the Schr odinger equation in semiconductor devices. The method eliminates instabilities in the Schr odingerPoisson feedback loop by introducing a local dependence of quantized charge on potential in the Poisson equation. Very fast convergence, almost one order of magnitude per iteration, has been veried on realistic simulations of heavily-doped MOS devices. The scheme did not require any particular stabilization technique to reach convergence, with all doping proles, bias voltages and temperatures considered. A simplied version of the scheme has also been presented, which can be easily applied to existing device simulators.