TY - GEN
T1 - Real-structure effects
T2 - Oxide-Based Materials and Devices III
AU - Schleife, André
AU - Bechstedt, Friedhelm
PY - 2012
Y1 - 2012
N2 - The continuously increasing power of modern supercomputers renders the application of more and more accurate parameterfree models to systems of increasing complexity feasible. Consequently, it becomes possible to even treat different realstructure effects such as alloying or n-doping in systems like the technologically important transparent conducting oxides. In this paper we outline how we previously used a combination of quasiparticle calculations and a cluster expansion scheme to calculate the fundamental band gap of Mg xZn 1-xO and Cd xZn 1-xO alloys. We discuss the results in comparison to values for In 2O 3, SnO 2, SnO, and SiO 2. In addition, we discuss our extension of the Bethe-Salpeter approach that has been used to study the interplay of excitonic effects and doping in n-type ZnO. The dependence of the Burstein-Moss shift on the free-carrier concentration is analyzed.
AB - The continuously increasing power of modern supercomputers renders the application of more and more accurate parameterfree models to systems of increasing complexity feasible. Consequently, it becomes possible to even treat different realstructure effects such as alloying or n-doping in systems like the technologically important transparent conducting oxides. In this paper we outline how we previously used a combination of quasiparticle calculations and a cluster expansion scheme to calculate the fundamental band gap of Mg xZn 1-xO and Cd xZn 1-xO alloys. We discuss the results in comparison to values for In 2O 3, SnO 2, SnO, and SiO 2. In addition, we discuss our extension of the Bethe-Salpeter approach that has been used to study the interplay of excitonic effects and doping in n-type ZnO. The dependence of the Burstein-Moss shift on the free-carrier concentration is analyzed.
KW - ab initio electronic structure methods
KW - alloy
KW - degenerate electron gas
KW - fundamental band gaps
KW - optical absorption
KW - real-structure effects
UR - http://www.scopus.com/inward/record.url?scp=84858608282&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84858608282&partnerID=8YFLogxK
U2 - 10.1117/12.910840
DO - 10.1117/12.910840
M3 - Conference contribution
AN - SCOPUS:84858608282
SN - 9780819489067
T3 - Proceedings of SPIE - The International Society for Optical Engineering
BT - Oxide-Based Materials and Devices III
Y2 - 22 January 2012 through 25 January 2012
ER -