spds* Tight-Binding Model for Transition Metal Dopants in SiC

SiC is a well known, wide-band-gap semiconductor with excellent chemical, thermal and mechanical stability. These traits make it an attractive material for high temperature, hostile environment, high power and high frequency device design[1]. A necessary step in the development of SiC technology is the understanding and subsequent control of point defects[2]. In addition to altering optoelectronic properties, single dopants can add effects dependent on the specific dopant species. In particular the d-states of transition metal dopants have been predicted to allow the control of the single Ni spin state with the application of strain in diamond [3] and single Fe dopants in GaAs have a core transition that can be manipulated by a STM and produce a decrease in tunneling current[4]. Here we choose a first and second nearest neighbor spds* tight-binding model to calculate the electronic trends and defect wavefunctions of transition metal dopants in 3C-SiC. Additionally we calculate the exchange interaction between pairs of dopants.\\[4pt] [1] H. Morko\c{c}, et al, J. of Appl. Phys. 76, 1363 (1994).\\[0pt] [2] S. Greulich-Weber, Phys. Stat. Sol. (a) 162, 95 (1997).\\[0pt] [3] T. Chanier, et al, EPL 99, 67006 (2012).\\[0pt] [4] J. Bocquel, et al, Phys. Rev. B 87, 075421 (2013).