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Recently, a remarkable technique to overcome the problem of light-induced degradation in amorphous silicon (a-Si) solar cells using a cyanide (CN) treatment has been developed. Structural and bonding characteristics of CN in a-Si has been studied using ab initio molecular dynamics simulations. It was found that CN incorporation results in more than just the termination of dangling bonds. The connectivity of the covalent random network increases because the CN changes from triply bonded, which is a common form in molecular CN, to the singly bonded form. This may be the mechanism by which CN incorporation produces significant reductions in light-induced degradation. 相似文献
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The electronic structure around the ideal 3d transition metal impurities at substitutional site of germanium is calculated self-consistently within the local density formalism. Chemical trend of 3d impuritiy levels caused by the strong p-d hybridization, is revealed in the case of non-magnetic state. The magnetic state of the iron impurity is also presented and the local magnetic moment experienced by iron impurity is calculated to be 3.72μB. 相似文献
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Ab initio materials design for transparent-conducting-oxide-based new-functional materials 总被引:1,自引:0,他引:1
H. Katayama-Yoshida K. Sato H. Kizaki H. Funashima I. Hamada T. Fukushima V.A. Dinh M. Toyoda 《Applied Physics A: Materials Science & Processing》2007,89(1):19-27
Based upon ab initio electronic structure calculations for delafossite CuAlO2 and ZnO, we report on the design of new-functional materials for transparent conducting oxides (TCO), such as (i) low-resistive
p-type ZnO and CuAlO2 by co-doping, (ii) high-efficiency thermoelectric power in CuAlO2 (ZT>3) by p-type doping, (iii) half-metallic ferromagnetism in transition-metal-impurity doped CuAlO2 and ZnO-based diluted magnetic semiconductors, and (iv) CaO, MgO, SrO and BaO based DMS without transition metal impurities.
We also discuss the implementation of the self-interaction correction to our materials design method.
PACS 61.72.Bb; 61.72.Jj; 71.15.Mb; 72.15.Jf; 82.75.-d 相似文献
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T. Takahashi H. Matsuyama H. Katayama-Yoshida K. Seki K. Kamiya H. Inokuchi 《Physica C: Superconductivity and its Applications》1990,170(5-6):416-418
A comparative angle-resolved photoemission measurement has been performed on nonsuperconductive Bi2Sr2Ca0.4Y0.6Cu2O8 and superconductive Bi2Sr2CaCu2O8 to study the nature and origin of the electronic states near the Fermi level. It was found that hole-doping does not cause a rigid shift of the density of states relative to the Fermi level, but creates new electronic states in the vicinity of the Fermi level. 相似文献