### Abstract

A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor alloy heterostructures. The parameters of an eight-band -Hamiltonian are fitted to the effective band structure of an appropriate alloy. The envelope function approach is applied to model the quantum well (QW) using the -wave functions and eigenvalues as starting point for calculating the optical properties of the heterostructure. It is shown that Luttinger parameters derived from band structures computed with the TB09 density functional reproduce extrapolated values. The procedure is illustrated by computing the absorption spectra for a (AlGa)As/Ga(AsP)/(AlGa)As QW system with varying phosphide content in the active layer.

Language | English (US) |
---|---|

Article number | 065001 |

Journal | Modelling and Simulation in Materials Science and Engineering |

Volume | 25 |

Issue number | 6 |

DOIs | |

State | Published - Jun 7 2017 |

### Fingerprint

### Keywords

- absorption
- density functional theory
- k • p-theory
- semiconductor Bloch equations
- Semiconductors

### ASJC Scopus subject areas

- Modeling and Simulation
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Computer Science Applications

### Cite this

*Modelling and Simulation in Materials Science and Engineering*,

*25*(6), [065001]. DOI: 10.1088/1361-651X/aa7478

**An ab initio based approach to optical properties of semiconductor heterostructures.** / Bannow, L. C.; Rosenow, P.; Springer, P.; Fischer, E. W.; Hader, J.; Moloney, J. V.; Tonner, R.; Koch, S. W.

Research output: Research - peer-review › Article

*Modelling and Simulation in Materials Science and Engineering*, vol 25, no. 6, 065001. DOI: 10.1088/1361-651X/aa7478

}

TY - JOUR

T1 - An ab initio based approach to optical properties of semiconductor heterostructures

AU - Bannow,L. C.

AU - Rosenow,P.

AU - Springer,P.

AU - Fischer,E. W.

AU - Hader,J.

AU - Moloney,J. V.

AU - Tonner,R.

AU - Koch,S. W.

PY - 2017/6/7

Y1 - 2017/6/7

N2 - A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor alloy heterostructures. The parameters of an eight-band -Hamiltonian are fitted to the effective band structure of an appropriate alloy. The envelope function approach is applied to model the quantum well (QW) using the -wave functions and eigenvalues as starting point for calculating the optical properties of the heterostructure. It is shown that Luttinger parameters derived from band structures computed with the TB09 density functional reproduce extrapolated values. The procedure is illustrated by computing the absorption spectra for a (AlGa)As/Ga(AsP)/(AlGa)As QW system with varying phosphide content in the active layer.

AB - A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor alloy heterostructures. The parameters of an eight-band -Hamiltonian are fitted to the effective band structure of an appropriate alloy. The envelope function approach is applied to model the quantum well (QW) using the -wave functions and eigenvalues as starting point for calculating the optical properties of the heterostructure. It is shown that Luttinger parameters derived from band structures computed with the TB09 density functional reproduce extrapolated values. The procedure is illustrated by computing the absorption spectra for a (AlGa)As/Ga(AsP)/(AlGa)As QW system with varying phosphide content in the active layer.

KW - absorption

KW - density functional theory

KW - k • p-theory

KW - semiconductor Bloch equations

KW - Semiconductors

UR - http://www.scopus.com/inward/record.url?scp=85027254663&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85027254663&partnerID=8YFLogxK

U2 - 10.1088/1361-651X/aa7478

DO - 10.1088/1361-651X/aa7478

M3 - Article

VL - 25

JO - Modelling and Simulation in Materials Science and Engineering

T2 - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 6

M1 - 065001

ER -