Phonon-Assisted Optical Absorption in Silicon from First Principles

Jesse Noffsinger, Emmanouil Kioupakis, Chris G. Van de Walle, Steven G. Louie, and Marvin L. Cohen

Phys. Rev. Lett. 108, 167402 – Published 20 April 2012

Abstract

The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as well as the optical transition and electron-phonon coupling matrix elements, on fine grids in the Brillouin zone. The calculated spectrum near the onset of indirect absorption is in very good agreement with experimental measurements for a range of temperatures. Moreover, our method can accurately determine the optical absorption spectrum of silicon in the visible range, an important process for optoelectronic and photovoltaic applications that cannot be addressed with simple models. The computational formalism is quite general and can be used to understand the phonon-assisted absorption processes in general.

Received 16 February 2011

DOI:https://doi.org/10.1103/PhysRevLett.108.167402

Authors & Affiliations

Jesse Noffsinger^1,2, Emmanouil Kioupakis^3,4, Chris G. Van de Walle³, Steven G. Louie^1,2, and Marvin L. Cohen^1,2

¹Department of Physics, University of California, Berkeley, California 94720, USA
²Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
³Materials Department, University of California, Santa Barbara, California 93106, USA
⁴Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA