High-throughput identification of spin-photon interfaces in silicon
Yihuang Xiong, Céline Bourgois, Natalya Sheremetyeva, Wei Chen, Diana Dahliah, Hanbin Song, Jiongzhi Zheng, Sinéad M. Griffin, Alp Sipahigil, Geoffroy Hautier
Abstract
Color centers in host semiconductors are prime candidates as spin-photon interfaces for quantum applications. Finding an optimal spin-photon interface in silicon would move quantum information technologies toward a mature semiconducting host. However, the space of possible charged defects is vast, making the identification of candidates from experiments alone extremely challenging. Here, we use high-throughput first-principles computational screening to identify spin-photon interfaces among more than 1000 charged defects in silicon. The use of a single-shot hybrid functional approach is critical in enabling the screening of many quantum defects with a reasonable accuracy. We identify three promising spin-photon interfaces as potential bright emitters in the telecom band: [Formula: see text], [Formula: see text], and [Formula: see text]. These candidates are excited through defect-bound excitons, stressing the importance of such defects in silicon for telecom band operations. Our work paves the way to further large-scale computational screening for quantum defects in semiconductors.