First principles simulations of microscopic mechanisms responsible for the drastic reduction of electrical deactivation defects in Se hyperdoped silicon
文献情報
By first principles simulations we systematically investigate Se hyperdoped silicon by computing, for different types of Se complexes, the formation energy as a function of dopant concentration. We identify the microscopic mechanisms responsible for the dramatic reduction of electrical deactivation defects as the dopant concentration approaches the critical value, xc, at which the insulator-to-metal transition occurs. We discuss the electrical properties of Se point defects and Se complexes, shedding light on the formation and the nature of the impurity band in the bandgap and how the presence of different types of complexes may increase the broadening of the impurity band and affects the insulator-to-metal transition. We identify the best doping range in which the properties of the impurity band can be engineered according to the needs of the electronic industry. Simulations of the structural properties of the complexes complete the work. Our findings are relevant for intermediate impurity band applications.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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