Defects determine many important properties and applications of materials, ranging from
doping in semiconductors, to conductivity in mixed ionic–electronic conductors used in …

The work function, which is the energy barrier for an electron escaping from the surface of a
material, is a fundamental material surface property with many applications spanning energy …

Solid-state defects acting as single photon sources and quantum bits are leading
contenders in quantum technologies. Despite great efforts, not all the properties and …

Point defects in two-dimensional materials are of key interest for quantum information
science. However, the parameter space of possible defects is immense, making the …

Identifying and fabricating defect qubits in two-dimensional semiconductors are of great
interest in exploring candidates for quantum information and sensing applications. A …

The QM/MM simulation method is provenly efficient for the simulation of biological systems,
where an interplay of extensive environment and delicate local interactions drives a process …

Fluorescent centres in silicon have recently attracted great interest, owing to their
remarkable properties for quantum technology. Here, we demonstrate that the C-centre in …

Conventional computational approaches for modeling defects face difficulties when applied
to complex materials, mainly due to the vast configurational space of defects. In this …

Control over conductivity and carrier type (electrons and holes) defines semiconductors. A
primary approach to target carrier concentrations involves introducing a small population of …

Thermal equilibrium is reached when the system assumes its lowest energy. This can be
hindered by kinetic reasons; however, it is a general assumption that the ground state can …