Germanium telluride undergoes rapid transition between polycrystalline and amorphous states under either optical or electrical excitation. While the crystalline phases are predicted to be semiconductors, polycrystalline germanium telluride always exhibits p-type metallic conductivity. We present a study of the electronic structure and formation energies of the vacancy and antisite defects in both known crystalline phases. We show that these intrinsic defects determine the nature of free-carrier transport in crystalline germanium telluride. Germanium vacancies require roughly one-third the energy of the other three defects to form, making this by far the most favorable intrinsic defect. While the tellurium antisite and vacancy induce gap states, the germanium counterparts do not. A simple counting argument, reinforced by integration over the density of states, predicts that the germanium vacancy leads to empty states at the top of the valence band, thus giving a complete explanation of the observed p-type metallic conduction.

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Intermolecular enol tautomers of Watson-Crick base pairs could emerge spontaneously via interbase double proton transfer. It has been hypothesized that their formation could be facilitated by thermal fluctuations and proton tunneling, and possibly be relevant to DNA damage. Theoretical and computational studies, assuming classical nuclei, have confirmed the dynamic stability of these rare tautomers. However, by accounting for nuclear quantum effects explicitly through Car-Parrinello path integral molecular dynamics calculations, we find the tautomeric enol form to be dynamically metastable, with lifetimes too insignificant to be implicated in DNA damage.

Public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing this collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing this burden to Department of Defense, Washington Headquarters Services, Directorate for Information SPONSOR/MONITOR'S ACRONYM(S)AFRL/VSSE SPONSOR/MONITOR'S REPORT NUMBER(S) DISTRIBUTION / AVAILABILITY STATEMENTApproved for public release; distribution is unlimited. SUPPLEMENTARY NOTESPublished in J. Phys: Condens. Matter 17 (2005) L329-L335 Government Purpose Rights ABSTRACTIt has been known for over 20 years that rhombohedral c-germanium telluride is predicted to be a narrow gap semiconductor. However, it always displays p-type metallic conduction. This behaviour is also observed in other chalcogenide materials, including Ge 2 Sb 2 Te 5 , commonly used for optically and electrically switched, non-volatile memory, and so is of great interest. We present a theoretical study of the electronic structure of the perfect crystal and of the formation energies of germanium/tellurium vacancy and antisite defects in rhombohedral germanium telluride. We find that germanium vacancies are by far the most readily formed defect, independent of Fermi level and of growth ambient. Moreover, we predict that the perfect crystal is thermodynamically unstable. Thus, the predicted large equilibrium densities of the germanium vacancy of ~5 x 10 19 cm -3 results in a partially filled valence band and in the observed p-type conductivity. SUBJECT TERMS AbstractIt has been known for over twenty years that rhombohedral c-germanium telluride is predicted to be a narrow gap semiconductor. However, it always displays p-type metallic conduction. This behaviour is also observed in other chalcogenide materials, including Ge 2 Sb 2 Te 5 , commonly used for optically and electrically switched, non-volatile memory, and so is of great interest. We present a theoretical study of the electronic structure of the perfect crystal and of the formation energies of germanium/tellurium vacancy and antisite defects in rhombohedral germanium telluride. We find that germanium vacancies are by far the most readily formed defect, independent of Fermi level and of growth ambient. Moreover, we predict that the perfect crystal is thermodynamically unstable. Thus, the predicted large equilibrium densities of the germanium vacancy of ∼5 × 10 19 cm −3 results in a partially filled valence band and in the observed p-type conductivity.

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