In this work, we present calculated numerical values for the kinetic parameters governing adsorption/desorption processes of carbon monoxide at tin dioxide single-nanowire gas sensors. The response of such sensors to pulses of 50 ppm carbon monoxide in nitrogen is investigated at different temperatures to extract the desired information. A rate-equation approach is used to model the reaction kinetics, which results in the problem of determining coefficients in a coupled system of nonlinear ordinary differential equations. The numerical values are computed by inverse-modeling techniques and are then used to simulate the sensor response. With our model, the dynamic response of the sensor due to the gas-surface interaction can be studied in order to find the optimal setup for detection, which is an important step towards selectivity of these devices. We additionally investigate the noise in the current through the nanowire and its changes due to the presence of carbon monoxide in the sensor environment. Here, we propose the use of a wavelet transform to decompose the signal and analyze the noise in the experimental data. This method indicates that some fluctuations are specific for the gas species investigated here.
We present existence and local uniqueness theorems for a system of partial differential equations modeling field-effect nano-sensors. The system consists of the Poisson(-Boltzmann) equation and the drift-diffusion equations coupled with a homogenized boundary layer. The existence proof is based on the Leray-Schauder fixed-point theorem and a maximum principle is used to obtain a-priori estimates for the electric potential, the electron density, and the hole density. Local uniqueness around the equilibrium state is obtained from the implicit-function theorem. Due to the multiscale problem inherent in field-effect biosensors, a homogenized equation for the potential with interface conditions at a surface is used. These interface conditions depend on the surfacecharge density and the dipole-moment density in the boundary layer and still admit existence and local uniqueness of the solution when certain conditions are satisfied. Due to the geometry and the boundary conditions of the physical system, the three-dimensional case must be considered in simulations. Therefore a finite-volume discretization of the 3d self-consistent model was implemented to allow comparison of simulation and measurement. Special considerations regarding the implementation of the interface conditions are discussed so that there is no computational penalty when compared to the problem without interface conditions. Numerical simulation results are presented and very good quantitative agreement with current-voltage characteristics from experimental data of biosensors is found.
We apply our self-consistent PDE model for the electrical response of field-effect sensors to the 3D simulation of nanowire PSA (prostate-specific antigen) sensors. The charge concentration in the biofunctionalized boundary layer at the semiconductor-electrolyte interface is calculated using the propka algorithm, and the screening of the biomolecules by the free ions in the liquid is modeled by a sensitivity factor. This comprehensive approach yields excellent agreement with experimental current-voltage characteristics without any fitting parameters. Having verified the numerical model in this manner, we study the sensitivity of nanowire PSA sensors by changing device parameters, making it possible to optimize the devices and revealing the attributes of the optimal field-effect sensor.
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