Grant: Discovery Grants Program - Individual

Advanced methods of theoretical physics based on quantum mechanics enable the calculation of physical properties of materials with a great precision using only information about their atomic structure. In conjunction with powerful supercomputers, this opens new horizons in Material Science: a computer-aided material design. A traditional 'trial and error' approach to material design involves the following steps: the material synthesis followed by an extensive characterisation of properties and, finally, fabrication of a device. In practice, this circle is repeated many times before the desired device characteristics are achieved. The idea of the computer-aided material design is to turn this sequence upside-down. In other words, first to determine requirements to the material and then to identify the atomic structure which provides the target properties. This is where the theoretical physics comes into play. The computer-aided material design will greatly reduce the expenditures associated with development of new materials and will help to improve existing technologies. The proposed research program brings the general idea of the computer-aided material design to a practical application: electronic transport in disordered semiconductors in the presence of a high electric field. This phenomenon governs functioning of: (i) high-sensitivity x-ray and photodetectors, and (ii) new-generation data storage devices. Our ultimate goal is to develop a comprehensive theory of transport of energetic charge carriers in disordered semiconductors, which is capable of predicting the transport properties without involving adjustable parameters. In order to accomplish this goal, we shall employ advanced tools of solid state and statistical physics, such as the density functional theory and kinetic Monte Carlo simulation. This will help (i) to design new detectors with drastically improved sensitivity that allows to reduce the radiation dose per image, and (ii) to make flash-memory devises much faster.