Title :
First-principles study of atomic and electronic structures of amorphous HgTe
Author :
Zhao, H.X. ; Chen, X.S. ; Dong, R.B. ; Shu, H.B. ; Lu, W.
Author_Institution :
Nat. Lab. for Infrared Phys., Chinese Acad. of Sci., Shanghai, China
Abstract :
The atomic and electronic structures of amorphous-HgTe have been studied. We created a 128-atom and a 256-atom model structures from the first principle relaxation. The electronic properties are analyzed with electronic density of states. The geometry structures are discussed by RDF. It is shown that the density-functional methods in the generalized gradient approximation predict a band gap of 0.4-0.45 eV for amorphous HgTe, contrary to the negative band gap for crystalline HgTe.
Keywords :
ab initio calculations; amorphous semiconductors; atomic structure; density functional theory; energy gap; mercury compounds; narrow band gap semiconductors; Hg1-xCdxTe; RDF; atomic structures; band gap; density-functional methods; electronic structures; first principle calculation; first principle relaxation; gradient approximation; model structures; Approximation methods; Atomic measurements; Book reviews; Distribution functions; Mercury (metals); Photonic band gap; Resource description framework;
Conference_Titel :
Infrared Millimeter and Terahertz Waves (IRMMW-THz), 2010 35th International Conference on
Conference_Location :
Rome
Print_ISBN :
978-1-4244-6655-9
DOI :
10.1109/ICIMW.2010.5612461
