First-principles screening for sustainable OTS materials

Chalcogenides Ovonic Threshold Switching (OTS) chalcogenide materials have suitable electronic properties for two-terminal selector application. To reduce the use of toxic elements, there is a need to replace As and Se of the presently-used OTS materials with environmentally friendly OTS materials. In an effort to accelerate the discovery of such materials, we predicted electrical device parameters only from atomistic first-principles simulations and performed a theoretical screening for alternative OTS compositions. With the help of the identified correlations between the theoretical trap/mobility gaps, the local atomic coordination environments and the experimentally-measured threshold, hold voltages or hold, leakage currents and other physics-based material parameter filters like material stability and OTS gauge, we identified more than 35 promising As/Se-free ternary alloy OTS compositions.