Shallow donors in diamond: pnictogen and chalcogen hydrogen defects

Ab initio density-functional theory is used to investigate the electron donor levels of substitutional pnictogen (nitrogen, phosphorus, arsenic, and antimony) and chalcogen (sulfur, selenium, and tellurium) defects in diamond. Complexes with a single hydrogen atom are also considered. It is found that arsenic and antimony possess donor levels shallower than phosphorus, which so far is the most effective shallow donor found by experiment.