%0 Journal Article
%T Challenges to extracting spatial information about double P dopants in Si from STM images.
%A Różański PT
%A Bryant GW
%A Zieliński M
%J Sci Rep
%V 14
%N 1
%D 2024 Aug 5
%M 39103369
%F 4.996
%R 10.1038/s41598-024-67903-z
%X The design and implementation of dopant-based silicon nanoscale devices rely heavily on knowing precisely the locations of phosphorous dopants in their host crystal. One potential solution combines scanning tunneling microscopy (STM) imaging with atomistic tight-binding simulations to reverse-engineer dopant coordinates. This work shows that such an approach may not be straightforwardly extended to double-dopant systems. We find that the ground (quasi-molecular) state of a pair of coupled phosphorous dopants often cannot be fully explained by the linear combination of single-dopant ground states. Although the contributions from excited single-dopant states are relatively small, they can lead to ambiguity in determining individual dopant positions from a multi-dopant STM image. To overcome that, we exploit knowledge about dopant-pair wave functions and propose a simple yet effective scheme for finding double-dopant positions based on STM images.