Density-functional study of Mn monosilicide on the Si(111) surface: Film formation versus island nucleation

Abstract

The stability of thin films and of small crystallites of Mn monosilicide MnSi on the Si111 surface is investigated by density-functional theory calculations. Extending previous studies of MnSi/Si001, our calculations indicate that MnSi films on Si111 have similar electronic and magnetic properties, i.e., large magnetic moments at the Mn atoms near the surfaces and interfaces and a high degree of spin polarization at the Fermi level. Hence, such MnSi films could be interesting as a spintronics material compatible with silicon. Moreover, from our calculated total energies we conclude that the Si111 substrate should be more suitable to grow MnSi layers than the Si001 substrate. This result is obtained by analyzing the conditions for the formation of three-dimensional 3D MnSi islands, either in the B20 crystal structure or as pseudomorphic islands in the B2 structure: On Si001, 3D islands, even if they are just a few lattice constants wide, are found to be already more stable than a homogeneous MnSi film. A bipyramidal “iceberg” island consisting of MnSi in the B20 structure on the Si001 substrate is found to be most stable among the structures investigated. For MnSi on Si111, however, our calculations show that the nucleus for forming a 3D island is larger. Therefore, Mn deposition initially leads to the formation of flat 2D islands. On Si111, the lowest-energy structure for such islands is found to be similar to the B20 structure of bulk MnSi, whereas on Si001 this structure is incompatible with the substrate lattice. Our results are in agreement with the experimental observations, formation of an almost closed film with 33 structure on Si111, and 3D island formation on Si001.