نتایج جستجو برای: Electronic properties
تعداد نتایج: 1062855 فیلتر نتایج به سال:
in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...
abstract nowadaysphotovoltaic solar cells (pvs) areacknowledged the fastest growing energy technology in the word, however, they only account for only fraction of current global renewable energy capacity. it isrecognized that this incomplete market penetration has been largely a result of the technology’sexcessive cost. so researchers are trying to find innovative, economic way with theaim of ...
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
in this work, we present firstly a study based on the calculation of the local spin densities of radical cations, which is known as a good measure of reactivity for coupling reactions, to obtain a theoretical basis for the one-step formation of poly(3.6-carbazole) and derivatives. then we detail a dft theoretical study of the geometric and electronic properties of oligomers based on carbazole a...
in this paper, the effect of cationic and anionic ion sizes on the charge storage capability of graphene nanosheets is investigated. the electrochemical properties of the produced electrode are studied using cyclic voltammetry (cv) and electrochemical impedance spectroscopy (eis) techniques in 3m nacl, naoh, and koh electrolytes. scanning electron microscopy (sem) is used to characterize the mi...
in this paper, we study the electronic properties of a concentric triple quantum ring using exact diagonalization technique. the energy spectra and magnetization for a single electron and two electrons, in the presence of an applied magnetic field, are calculated and discussed. it is shown that, for two-interacting electrons, the period of aharonov-bohm oscillations decreases to the half of tha...
in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...
There is a great interest in the electronic properties of conjugated polymers. Numerous works on the electronic and conduction properties of single-chain conjugated polymers have been published. From an electronic conduction point of view, these systems are quasi-one dimensional. The aim of this paper is to try to investigate corresponding properties in conducting polymers in higher of one-di...
In this work, density functional calculations and Boltzmann semiclassical theory of transport are used to investigate structural, electronic, and thermoelectric properties of AgSbSe2 crystal. According to the published experimental measurements, five more likely structures of this compound are considered and their structural and electronic properties are calculated and compared together. Then, ...
abstract nowadays, industries cannot play a crucial role in national and international competitions. the tourism industry is no exception. tourism industry development as the most important economic sector and income generation is one of the key challenges of economic development in the world. therefore, countries were successful that take advantage of the capabilities of tourism sector using ...
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