Bonding of H-CAs pairs in AlxGa1-xAs alloys

• The local structure of CAs acceptors in AlxGa1-xAs has been investigated by studying the nondegenerate localized vibrational modes of H-CAs pairs with A1 symmetry, rather than those of isolated CAs impurities. Infrared absorption and Raman scattering measurements have been made on AlxGa1-xAs: 12C epilayers that (a) had been exposed to a radio-frequency hydrogen (deuterium) plasma or (b) contained hydrogen incorporated during growth. Arguments are advanced that indicate that the H(D) atom should occupy a bond-centered site between CAs and Ga atoms rather than between CAs and Al atoms at low temperatures. An ab initio local-density-functional calculation indicates that the energy is then lowered by 0.24 eV. This analysis has led to the assignment of five antisymmetric stretch modes and five symmetric (X) modes to H-CAs pairs at sites where the carbon atom that was originally unpaired had zero, one, two, three, or four Al nearest neighbors

Ämnesord

NATURVETENSKAP  -- Matematik -- Beräkningsmatematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Computational Mathematics (hsv//eng)

Nyckelord

Scientific Computing

Teknisk-vetenskapliga beräkningar

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)