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有機(jī)光電材料電荷載流子的傳輸性能一直是該領(lǐng)域的研究難點(diǎn)和熱點(diǎn)。研究材料超分子結(jié)構(gòu)對(duì)載流子傳輸性能的關(guān)系則是對(duì)設(shè)計(jì)新型有機(jī)光電材料至關(guān)。本文以mer-Alq3為研究對(duì)象，用分子動(dòng)力學(xué)模擬方法得到了無定形mer-Alq3體系超分子結(jié)構(gòu)，根據(jù)其分子堆積的結(jié)構(gòu)，用第一性的密度泛函方法DFT結(jié)合Marcus-Hush電荷轉(zhuǎn)移理論計(jì)算分子間的微觀躍遷速率，后采用蒙特卡洛（Monte Carlo）和主方程研究了無定形mer-Alq3中載流子宏觀可測(cè)量電子和空穴的遷移率。在理論上定量研究了無定形體系結(jié)構(gòu)與載流子傳輸性質(zhì)的關(guān)系。具體內(nèi)容如下： Organic photoelectric material charge carriers have been the transmission properties of research in the field of difficult and hot. Research materials of supramolecular structure of transmission performance carriers relations is to design new organic photovoltaic material is. This paper mer-Alq3 as the research object, by molecular dynamics simulation method for amorphous mer-Alq3 system supramolecular structure, according to its molecular accumulation of structure, with the primacy of density functional DFT method combined with Marcus-Hush the charge transfer theory calculation of the transition rate between the molecules micro, by Monte Carlo (Monte Carlo) and the master equation of the amorphous mer-Alq3 carriers in macro measurement of electronic and hole mobility. In theory the quantitative research system structure and amorphous charge carriers the nature of the relationship between the transmission. Specific content as follows: |
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2樓2012-04-17 09:43:34
769020087
木蟲 (小有名氣)
- 翻譯EPI: 28
- 應(yīng)助: 0 (幼兒園)
- 金幣: 2391.9
- 帖子: 100
- 在線: 140小時(shí)
- 蟲號(hào): 1513351
- 注冊(cè): 2011-11-28
- 性別: GG
- 專業(yè): 礦物學(xué)(含礦物物理學(xué)）
【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
dream1021: 金幣+50, 翻譯EPI+1 2012-04-17 10:35:24
dream1021: 金幣+50, 翻譯EPI+1 2012-04-17 10:35:24
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The transmission performance of organic photoelectric material charge carriers has always been the difficulty and hotspot in this field. So the relationship between the structure of superamolecular materials and transmission performance of charge carriers is the key to the design of new organic photovoltaic material. This article based on the mer-Alq3 acquires the structure of amorphous mer-Alq3 system supramolecular by molecular dynamics simulation and then calculates micro transition rate between molecules by the combination of primacy density functional method DFT and charge transfer theory of Marcus-Hush. Finally we study the charge carriers’ transition rate of charges and holes measurable by Monte Carlo (Monte Carlo) and the master equation in amorphous mer-Alq3 and the relationship between the structure of amorphous system and transmission performance of change carrier has been researched in quantitation. Details as follows: 樓主的翻譯有點(diǎn)太直意了，這樣有些生硬。參考一下！ |
3樓2012-04-17 09:49:08
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