Systems and methods for providing approximate electronic-structure models from calculated band structure data

A system including one or more processors coupled to memory, the memory loaded with computer instructions for modeling a confined nanodevice that is confined in at least one dimension, the computer instructions, when executed on the one or more processors, implement actions comprising:

• providing an atomic-scale model including a position and element type of each individual atom of the confined nanodevice;
• calculating a band structure of the confined nanodevice in dependence upon the atomic-scale model according to a First Principles Method (FPM), the calculated FPM band structure comprising FPM wave functions and FPM Eigen energies of the confined nanodevice;
• generating an effective mass model (EMM) of the confined nanodevice, wherein the EMM comprises EMM wave functions and EMM Eigen energies;
• mapping one or more of the FPM wave functions to a corresponding one of the EMM wave functions;
• and
• estimating, in dependence upon said mappings, fitting parameters for an approximate band structure model of the confined nanodevice, wherein the fitting parameters are used in technology computer aided design (TCAD) simulations to simulate band structure data,
• wherein the mapping comprises identifying an FPM wave function ψn0k having the lowest energy of the calculated FPM band structure, identifying an EMM wave function {tilde over (ψ)}0k having the lowest energy of the generated EMM and, for a particular FPM wave function ψnk of the calculated FPM band structure, finding a corresponding EMM wave function {tilde over (ψ)}mk that best fulfills
• ψ
• nk
• ψ
• n
• 0
• ⁢
• k
• =
• ψ
• ~
• mk
• ψ
• ~
• 0
• ⁢
• k
• .

A non-transitory computer readable medium having stored thereon a plurality of instructions which when executed by a processor model a confined nanodevice when provided with an atomic-scale model of the confined nanodevice, the confined nanodevice being confined in at least one dimension and the atomic-scale model including a position and element type of each individual atom of the confined nanodevice, the plurality of instructions comprising instructions that cause the processor to:

• calculate a band structure of the confined nanodevice in dependence upon the atomic-scale model according to a First Principles Method (FPM), the calculated FPM band structure comprising FPM wave functions and FPM Eigen energies of the confined nanodevice;
• generate an effective mass model (EMM) of the confined nanodevice, wherein the EMM comprises EMM wave functions and EMM Eigen energies;
• map one or more of the FPM wave functions to a corresponding one of the EMM wave functions;
• and
• estimate, in dependence upon said mappings, fitting parameters for an approximate band structure model of the confined nanodevice, wherein the fitting parameters are used in technology computer aided design (TCAD) simulations to simulate band structure data,
• wherein the mapping comprises identifying an FPM wave function ψn0k having the lowest energy of the calculated FPM band structure, identifying an EMM wave function {tilde over (ψ)}0k having the lowest energy of the generated EMM and, for a particular FPM wave function ψnk the calculated FPM band structure, finding a corresponding EMM wave function {tilde over (ψ)}mk that best fulfills
• ψ
• nk
• ψ
• n
• 0
• ⁢
• k
• =
• ψ
• ~
• mk
• ψ
• ~
• 0
• ⁢
• k
• .