First-principles study of direct and narrow band gap semiconductingβ-CuGaO2
نویسندگان
چکیده
منابع مشابه
Electronic stopping power in a narrow band gap semiconductor from first principles
Rafi Ullah,1,* Fabiano Corsetti,1 Daniel Sánchez-Portal,2,3 and Emilio Artacho1,3,4,5 1CIC nanoGUNE, Ave. Tolosa 76, 20018 Donostia-San Sebastián, Spain 2Centro de Fı́sica de Materiales CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain 3Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain 4Theory of Condensed Matte...
متن کاملFirst principles elaboration of low band gap ladder-type polymers.
Ladder-type polymers, obtained by small modifications of the atomic structure of ladder-type polythiophene, are studied using density-functional theory calculations. Within the local-density and GW approximations, it is found that upon a simple substitution of the sulfur atoms by nitrogen and boron atoms, the band structure of the resulting polymer exhibits band overlap between the occupied and...
متن کاملFirst-Principles Study of the Band Gap Structure of Oxygen-Passivated Silicon Nanonets
A net-like nanostructure of silicon named silicon nanonet was designed and oxygen atoms were used to passivate the dangling bonds. First-principles calculation based on density functional theory with the generalized gradient approximation (GGA) were carried out to investigate the energy band gap structure of this special structure. The calculation results show that the indirect-direct band gap ...
متن کاملBand gap engineering of FeS2 under biaxial strain: a first principles study.
The promising photovoltaic activity of pyrite (FeS2) is attributed to its excellent optical absorptivity and earth abundance, but its band gap, 0.95 eV, is slightly lower than the optimum value of 1.3 eV. Here we report the first investigation of strained FeS2, whose band gap can be increased by ∼0.3 eV. The influence of uniaxial and biaxial strains on the atomic structure as well as the electr...
متن کاملFirst principles studies on band structures and density of states of graphite surface oxides
Graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. Structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (LDA). Band structures and density of states for the propose carbon 3D models are reported. A finite energy gap and...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Materials Research Express
سال: 2015
ISSN: 2053-1591
DOI: 10.1088/2053-1591/2/4/045902