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1 Numerical Simulation of the Smooth Quantum Hydrodynamic Model for Semiconductor Devices Carl L. Gardner and Christian Ringhofer y Department of Mathematics Arizona State University Tempe, AZ Abstract An extension of the classical hydrodynamic model for semiconductor devices to include quantum transport eects is reviewed. This \smooth" quantum hydrodynamic (QHD) model is derived specically to handle in a mathematically rigorous way the discontinuities in the classical potential energy which occur at heterojunction barriers in quantum semiconductor devices. A conservative upwind discretization of the one-dimensional steady-state smooth QHD equations is outlined. Smooth QHD model simulations of the resonant tunneling diode are presented which exhibit enhanced negative differential resistance when compared with simulations using the original O(h ) QHD model. Introduction Quantum transport eects including electron or hole tunneling through potential barriers and buildup in quantum wells are important in predicting the performance of ultra-small semiconductor devices. These eects can be incorporated into the hydrodynamic description of charge propagation in the semiconductor device. Refs. [] and [] present an extension of the classical hydrodynamic model to include quantum transport eects. This \smooth" quantum hydrodynamic (QHD) model is derived specically to handle in a mathematically rigorous way the discontinuities in the classical potential energy which occur at heterojunction barriers in Research supported in part by the U.S. Army Research Oce under grant DAAH and by the National Science Foundation under grants DMS and INT-965. y Research supported in part by the National Science Foundation under grants DMS and INT-965.

2 quantum semiconductor devices. The model is valid to all orders of h and to rst order in the classical potential energy. The smooth QHD equations have the same form as the classical hydrodynamic equations (for simplicity we consider just (mnu @t (nu i ) = i (mnu i u j? P ij ) mnu j j p @x i (u i W? u j P ij + q i ) i? w () where n is the electron density, u i is the velocity, m is the eective electron mass, P ij is the stress tensor, V is the potential energy, W is the energy density, q i is the heat ux, and T is the temperature of the semiconductor lattice (k B is set equal to ). Indices i; j equal,,, and repeated indices are summed over. Electron scattering is modeled by the standard relaxation time approximation, with momentum and energy relaxation times p and w. The stress tensor and energy density are P ij =?nt ij? h n j (4) W = nt + mnu + h n 8mT r V (5) where T is the temperature of the electron gas and the \quantum" potential V is given by ( = =T ) V (; x) = Z exp ( d!z d x m (? )( + )h m? (? )( + )h (x? x) )!= V (x ): (6) The transport equations (){() are coupled to Poisson's equation for the electrostatic potential energy r (rv P ) = e (N? n) (7) where is the dielectric constant, e > is the electronic charge, and N is the density of donors. The total potential energy V consists of two parts, one from Poisson's equation V P and the other from the potential barriers V B : V = V B + V P : (8)

3 V B has a step function discontinuity at potential barriers. To leading order in V we have the equivalent \exponential" form of the smooth QHD model: ( h i ) P ii?nt exp (no sum) (9) ( W mnu + h ) nt exp mt r V : () This form guarantees that the pressure and energy density are always positive. To derive the stress tensor and energy density, we construct an eective density matrix as an O(V ) solution to the Bloch equation. Then using the momentumshifted eective density matrix, we take moments of the quantum Liouville equation to derive the smooth QHD equations []. The original O(h ) QHD equations (see Refs. [, 4] and references therein) have been remarkably successful in simulating the eects of electron tunneling through potential barriers including single and multiple regions of negative dierential resistance and hysteresis in the current-voltage curves of resonant tunneling diodes [4, 5, 6]. The stress tensor and energy density for the O(h ) model are the same as in Eqs. (4) and (5), with V replaced by its h! approximation V = V + O(h ): () However in order to avoid innite derivatives at heterojunctions, the model relies on replacing (third) derivatives of the potential with derivatives of the logarithm of the electron density using the thermal equilibrium ansatz n expf?v g: () The thermal equilibrium ansatz breaks down for applied voltages V for which V. The smooth QHD transport equations have four hyperbolic modes and one parabolic heat conduction mode. The original O(h ) QHD transport equations in contrast have two hyperbolic modes, two Schrodinger modes, and one parabolic mode. The dispersive Schrodinger modes are mathematically problematic for transonic ows [7]. Derivation of the Smooth QHD Model One major dierence between classical and quantum kinetic theory is that in quantum kinetic theory there is a separate equation that governs thermal equilibrium. In the quantum regime the classical Maxwellian distribution function is replaced by the equilibrium Wigner distribution function f W (x; p). f W is the Fourier transform of the density matrix corresponding to the operator exp(?h), where H denotes the

4 Hamiltonian operator. In thermal equilibrium, the density matrix (x; y) satises the =? (H x + H y ) = h 4m r x + ry? [V (x) + V (y)] () where H x =?h r x=m + V (x) and where we have assumed Boltzmann statistics. In Ref. [], we solved the Bloch equation for the eective density matrix in the Born approximation using a Green's function method. The eective density matrix has the form (; x; y)!= m exp (? m h h (x? y)? ~V (; x; y) where ~V is given in center-of-mass coordinates R = (x + y), s = x? y by Z Z ~V (; R; s) =!= m d d x (? )( + )h (!!# m exp? )"V (? )( + )h x x + R + s + V x + R? s : (5) This quantum Maxwellian smooths out discontinuities in the classical potential, eectively lowering barrier heights, as well as extending their eects over a nite distance. The smooth quantum Maxwellian is contrasted with the (Fourier transform of the) classical Maxwellian in Figs. and. Dynamic evolution of the density matrix (including departures from thermal equilibrium) is governed in quantum kinetic theory by the quantum analog of the Boltzmann equation, the Wigner-Boltzmann or quantum Liouville + h m r Rr s = V R + s? V R? s )?ih s r s + mt h s (4) : (6) Scattering is modeled in Eq. (6) by Fokker-Planck terms (the last two terms on the right-hand side) in order to produce relaxation time scattering terms in the QHD conservation laws () and () for momentum and energy [8]. The moment expansion of the quantum Liouville equation is then obtained by multiplying the quantum Liouville equation with powers of hr s =i (, hr s =i, and?h r s=m, respectively) and taking the limit s! to obtain conservation laws for electron number, momentum, and energy (see []). The original QHD model can be derived via an O(h ) approximation of the solution of the Bloch equation (), which yields the eective density matrix (4) with the smooth eective potential ~V replaced by its limiting value V=. For smooth potentials the smooth QHD model can be expected to agree closely with the original QHD 4

5 model near the classical limit. However, taking moments of the quantum Liouville equation (i.e. dierentiating the eective density matrix with respect to s) causes severe analytical problems in the case of discontinuous potentials. These problems are avoided in the smooth QHD model. The smooth QHD equations avoid the second derivatives of a delta function that occur at heterojunction discontinuities in the O(h ) theory (before using the ansatz ()). In fact, the smooth QHD equations contain at worst a step function discontinuity. To see this, we dene the D smooth eective potential in the momentum conservation equation () as the most singular part of V? P : U = V + h d V 4mT dx : (7) As can be proved using Fourier transforms [], the smooth eective potential is smoother by two degrees than the classical potential V ; i.e., if V has a discontinuity, then U is once dierentiable. The double integration (over both space and temperature) provides sucient smoothing so that the P term in the smooth eective potential cancels the leading singularity in the classical potential at a barrier (see Fig. ), leaving a residual smooth eective potential with a lower potential height in the barrier region. This cancellation and smoothing makes the barriers partially transparent to the particle ow and provides the mechanism for particle tunneling in the QHD model. Note that the eective barrier height approaches zero as T!. This eect explains in uid dynamical terms why particle tunneling is enhanced at low temperatures. As T!, the eective potential approaches the classical double barrier potential and quantum eects in the QHD model are suppressed. Jump relations may be derived by integrating the QHD equations (){() across a wave:? h 4mT " dt dx # " d V dx # = [V ] (8) =? nu [V ] (9) where u is the normal velocity and [] = +?? is the jump in across the wave. Eq. (8) says that the jump in the classical potential V is cancelled by the jump in the quantum part of the stress tensor and Eq. (9) says that the jump in dt=dx is controlled by the jump in V. Numerical Methods The smooth QHD transport equations are a set of hyperbolic PDEs with a parabolic heat conduction term in the energy conservation equation. Hyperbolic methods from 5

6 computational gasdynamics like the ENO, piecewise parabolic, and discontinuous Galerkin methods are well suited for simulating the transient smooth QHD model. Steady-state solutions may be obtained as the asymptotic large t limit. Here we will use a simple, robust steady-state method that is an order of magnitude faster than the transient solvers in D. The D steady-state smooth QHD equations are discretized [4] using a conservative upwind method adapted from computational uid dynamics. The discretized equations are then solved by a damped Newton method. Well-posed boundary conditions for the D (and by extension D) classical hydrodynamic model are formulated in Ref. [9], assuming subsonic ow at the inow and outow boundaries. We note that in one dimension the smooth QHD model (with heat conduction) has two hyperbolic modes, one parabolic mode, and one elliptic mode. Thus six boundary conditions are necessary for subsonic inow and outow. Well-posed boundary conditions for the resonant tunneling diode are n = N, and T = T (or = ) at x min and x max, with a bias V across the device: V (x min ) = T log(n=n i ) and V (x max ) = T log(n=n i ) + ev, where n i is the intrinsic electron concentration. Since the upwind method requires velocity values u? ; u ; u ; ; u N? ; u N + at the midpoints of the elements l i (i = ; ; N) connecting grid points i? and i, we use a staggered grid for u. Dening the velocities at midpoints of elements also resolves waves more sharply by avoiding the averaging of velocities dened at grid points i, i to obtain u i? and u i+. The variables n, T, and V are dened at the grid points i = ; ; ; N? ; N. The boundary conditions specify n, T, and V at i = and i = N. In one dimension, the steady-state QHD model consists of the three nonlinear conservation laws for electron number, momentum, and energy, plus Poisson's equation: where 6 4 f n f u f T f V 7 5 = d dx 64 ug n ug u ug T h u h T g T = 5 nt + mnu + h n 8mT s u h V s T 7 5 = () s V g n = n () g u = mnu () h u = d dx (nt ) + d dn (nu)? V dx dx h T =? d dx dt dx! d V + nu () dx (4) (5) 6

7 s T = h V = d V P dx (6) s u = mnu p (7) nt + mnu + h n d V 8mT dx? nt! = w (8) s V = e (N? n) : (9) Note that wherever possible we dierence the smooth eective potential U rather than V or (h =4mT ) d V =dx separately. Equations f n =, f T =, and f V = are enforced at the interior grid points i = ; ; N?, while equation f u = is enforced at the midpoints of the elements l i ; i = ; N. In the conservative upwind method, the advection terms d(ug)=dx in Eq. () are discretized using upwind dierences where g R =( gi (u i+ g i+ (u i+ d dx (ug) i (u i+ g R? u i? g L )=x () > ) < ) ; g L = ( gi? (u i? g i (u i? > ) < ) and second-order central dierences are used for h u, h T, h V, and s T. To linearize the discretized version of Eqs. (), we use Newton's method: J 64 n u T V 75 6 =? 4 f n f u f T =?f; 4 n u f V T V n u T V 75 + t 6 4 n u T V () 75 () where J is the Jacobian and t is a damping factor [] between and, chosen to insure that the norm of the residual f decreases monotonically. There are two contributions to the quantum potential V : the double barrier potential and the \self-consistent" electric potential from Poisson's equation. Note that second derivatives of V appear in the stress tensor and energy density, which then are dierenced in the smooth QHD transport equations. Thus we compute V = V B + V P : () V B is just computed once since it only depends on the barriers and not on the applied voltage or state variables (n, u, T, V P ). In computing V P, we rst use Poisson's equation to obtain V P (; x) = e Z d!z dx 7 m (? )( + )h!=

8 ( exp? m (? )( + )h x ) (N(x + x)? n(x + x)) : (4) The convolution (4) can be computed eciently using discrete Fourier transform algorithms. 4 Simulation of the RTD We present simulations of a GaAs resonant tunneling diode with Al x Ga?x As double barriers at K. The barrier height is set equal to. ev. The diode consists of n + source (at the left) and drain (at the right) regions with the doping density N = 8 cm?, and an n channel with N = 5 5 cm?. The channel is A long, the barriers are 5 A wide, and the quantum well between the barriers is 5 A wide. Note that the device has 5 A spacers between the barriers and the contacts. We have chosen parameters to highlight dierences between the original and smooth QHD models. Fig. 4 illustrates the smooth eective potentials U B (for the barriers), U P (the Poisson contribution), and U (barrier plus Poisson contributions) for the resonant tunneling diode at K at the voltage V = :56 where the current-voltage (I-V) curve peaks in Fig. 5. Smooth QHD simulations of the resonant tunneling diode exhibit enhanced negative dierential resistance when compared to simulations using the original O(h ) QHD model. The current-voltage curve for the resonant tunneling diode at K is plotted in Fig. 5. It is interesting that the original O(h ) QHD model predicts very dierent I-V curves in fact, the original O(h ) QHD model fails to produce negative dierential resistance for this device. Note that the I-V curves agree in the thermal equilibrium limit V!. Thus we believe the original O(h ) QHD model is only valid for applied voltages V for which V. 5 Conclusion In his lectures on Statistical Mechanics [], Feynman derives an eective quantum potential by a Gaussian smoothing of the classical potential. After demonstrating that the eective free energy based on the eective potential is accurate for smooth classical potentials like the anharmonic oscillator, he goes on to say that \it fails in its present form when the [classical] potential has a very large derivative as in the case of hardsphere interatomic potential" or for potential barriers in quantum semiconductor devices. In this investigation, we have discussed an extension of Feynman's ideas to a smooth eective potential for the quantum hydrodynamic model that is valid for the technologically important case of potentials with discontinuities. 8

9 Simulations of the resonant tunneling diode using the Wigner-Boltzmann/Poisson equations are in progress to demonstrate that the smooth QHD model gives better agreement with the more complete quantum kinetics than the O(h ) model. We will also map out the parameter range over which the smooth QHD solutions (rst three moments) accurately reect the solutions to the full Wigner-Boltzmann equation. There should be a technologically important range of parameters (device size, ambient temperature, potential barrier height, applied voltage, semiconductor material, etc.) in which the smooth QHD model gives solutions and I-V curves that are very close to those given by the Wigner-Boltzmann/Poisson system. 9

10 References [] C. L. Gardner and C. Ringhofer, \Smooth quantum potential for the hydrodynamic model," Physical Review, vol. E 5, pp. 57{67, 996. [] C. L. Gardner and C. Ringhofer, \Approximation of thermal equilibrium for quantum gases with discontinuous potentials and application to semiconductor devices," SIAM Journal on Applied Mathematics, vol. 58, pp. 78{85, 998. [] H. L. Grubin and J. P. Kreskovsky, \Quantum moment balance equations and resonant tunnelling structures," Solid-State Electronics, vol., pp. 7{75, 989. [4] C. L. Gardner, \The quantum hydrodynamic model for semiconductor devices," SIAM Journal on Applied Mathematics, vol. 54, pp. 49{47, 994. [5] C. L. Gardner, \Resonant tunneling in the quantum hydrodynamic model," VLSI Design, vol., pp. {, 995. [6] Z. Chen, B. Cockburn, C. L. Gardner, and J. W. Jerome, \Quantum hydrodynamic simulation of hysteresis in the resonant tunneling diode," Journal of Computational Physics, vol. 7, pp. 74{8, 995. [7] P. Pietra and C. Pohl, \Weak limits of the quantum hydrodynamic model," VLSI Design, to appear, 999. [8] H. L. Grubin, T. R. Govindan, J. P. Kreskovsky, and M. A. Stroscio, \Transport via the Liouville equation and moments of quantum distribution functions," Solid-State Electronics, vol. 6, pp. 697{79, 99. [9] F. Odeh and E. Thomann, \On the well-posedness of the two-dimensional hydrodynamic model for semiconductor devices," COMPEL, vol. 9, pp. 45{47, 99. [] R. E. Bank and D. J. Rose, \Global approximate Newton methods," Numerische Mathematik, vol. 7, pp. 79{95, 98. [] R. P. Feynman, Statistical Mechanics: A Set of Lectures. Reading, Massachusetts: W. A. Benjamin, 97.

11 s R Figure : Smooth quantum Maxwellian for a. ev potential step for electrons in GaAs at K.

12 s R Figure : Classical Maxwellian for a. ev potential step for electrons in GaAs at K.

13 Log[T/ K] x Figure : Smooth eective potential for electrons in GaAs for 5 A wide unit potential double barriers and 5 A wide well as a function of x and log (T= K).

14 ..75 U.5.5 U U B -.5 U P x Figure 4: Smooth eective potentials U, U B, and U P for an applied voltage of.56 volts for. ev double barriers at K. x is in microns. 4

15 Current Voltage Figure 5: Current density in kiloamps/cm vs. voltage for the resonant tunneling diode at K. The solid curve is the smooth QHD computation and the dotted line is the O(h ) computation. The barrier height is. ev. 5

U U B U P x

U U B U P x Smooth Quantum Hydrodynamic Model Simulation of the Resonant Tunneling Diode Carl L. Gardner and Christian Ringhofer y Department of Mathematics Arizona State University Tempe, AZ 8587-184 Abstract Smooth