| 摘要 |
Roughly described, a method is provided to approximate chemical potentials of elements in ternary and quaternary compound semiconductors, for example III-V semiconductors. In embodiments of the present invention, three, four, or more relationships are solved together to find approximated chemical potentials for each group III element and each group V element. The first relationship relates total energy of a defect-free system to the sum, over all of the group III and group V elements, of (a) provisional chemical potential for the respective element, times (b) number of atoms of the respective element within a supercell. The second relationship describes a stoichiometric balance relationship between total atomic density of all group III atoms and total atomic density of all group V atoms. The other relationship or relationships balance mole fraction ratio between group III atoms, or between group V atoms. |
| 主权项 |
1. A system for evaluating candidate material for fabrication of integrated circuits, the system comprising:
a memory; a processor coupled to the memory, the processor configured to approximate chemical potentials of a ternary, quaternary, or higher-order III-V semiconductor compound, wherein at least two group III elements are distributed among group III sites of the compound, or at least two group V elements are distributed among group V sites of the compound, or both, said approximation achieved by solving a set of at least three relationships together to find approximated chemical potentials for each of the group III elements and each of the group V elements, wherein the first of the at least three relationships relates (1) total energy of a defect-free system (ETOTAL(ref)) to (2) the sum, over all of the group III and group V elements, of (a) provisional chemical potential for the respective element, times (b) number of atoms of the respective element within a supercell, wherein the second of the at least three relationships describes a stoichiometric balance relationship between total atomic density of all group III atoms and total atomic density of all group V atoms within the supercell, and wherein the remaining ones of the at least three relationships each describe a member of the group consisting of (1) a mole fraction ratio balance relationship between group III atoms within the supercell, and (2) a mole fraction ratio balance relationship between group V atoms within the supercell. |
