2 A ligand library can be custom-built and systematically extended into novel chemistries.
#SCHRODINGER ATOMIC THEORY SOFTWARE#
Schrödinger provides easy-to-use software for automated screening of hundreds or thousands of precursor gases. We therefore turn to computational chemistry to screen larger numbers of chemicals than can ever be practically synthesized, narrowing down the chemical space and discovering the most promising candidate molecules for synthesis. However, synthesis of the complexes in the lab can be time-consuming, complicated by the fact that many complexes react violently in air. A vast range of possible ligands can be proposed for each metal. Organometallic complexes can be used as precursors for metals or metal oxides, as long as the ligands react in a clean and self-limiting fashion. Precursor chemicals must be carefully designed so as react on surfaces with the atom-by-atom control of ALD and ALE, while at the same time being volatile and stable enough for delivery. 1 The Schrödinger suite of software for atomic-scale simulation is particularly suited to tackling this problem, as the following case studies illustrate. Related chemistries for atomic layer etch (ALE), multiple patterning and substrate-selective deposition are also being developed at present, opening up the prospect of atomic-level control of all steps of device fabrication.įinding and optimizing ALD chemistries in the lab is challenging and time-consuming, and researchers are now turning to computer simulations to accelerate the discovery process and give a deeper understanding. The search is now on to find ALD processes for new materials. Atomic layer deposition (ALD) is a processing technique that can achieve this level of control through self-limiting surface chemistry, delivering the required conformality, uniformity and purity. Making devices smaller, more powerful and more energy-efficient means developing new patterning, deposition and etch techniques at ever finer resolution, in some cases down to just a few atoms thick. Prominent examples include computing, data storage and communications devices, sensors, solar cells and batteries. Many of today’s high-tech devices are manufactured by processing materials at the nanoscale.