太阳能电池材料和纳米材料的模拟与设计
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- 英文论文题名：The simulation of solar cell materials and nano-materials
- 论文作者：李有勇 ; 林海平 ; 王璐 ; 董慧龙 ; 纪玉金
- 英文论文作者：Youyong Li ; Haiping Lin ; Lu Wang ; Huilong Dong ; Yujin Ji ; Institute of Functional Nano & Soft Materials ; Soochow univeristy
- 年：2016
- 作者机构：苏州大学功能纳米与软物质研究院;
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：TM914.4
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：188k
- 原文格式：D
- 会议级别：全国
摘要
<正>有机无机杂化钙钛矿材料由于其良好的光电转化效率而被认为是下一代太阳能电池材料的有力竞争者,并成为近期的科研热点。通过扫描隧道显微镜(STM)表征和第一性原理计算、STM模拟我们得到了CH3NH3PbBr3单晶在低温下的最稳定表面的高分辨图像和原子结构。CH3NH3PbBr3单晶的最稳定表面被确定为CH3NH3分子和Br原子曝露的(010)重构表面。在这个表面上,甲胺分子可以有相互垂直和相互平行两种稳定构型,CH3NH3PbBr3单晶的最稳
Organic-inorganic perovskite is a promising class of materials for photovoltaic applications and light emitting diodes. By using DFT and STM, we are able to determine its reconstructed surface structure of single crystal methylammonium lead bromide CH_3NH_3PbBr_3. And there is a substantial interplay of the orientation of the polar organic cations(CH_3NH_3)~+ with the position of the hosting anions. This leads to structurally and electronically distinct domains with ferroelectric and antiferroelectric character. We further demonstrate local probing of defects, which may also impact device performance. By combining atomistic simulation, mesoscale simulation and graph theory, we are able to predict the morphology and the efficiency of polymer solar cell. We first perform atomistic molecular dynamics simulation to obtain interaction parameters for the components of the active layer of Organic Photoactive(OPV) devices. Then we perform Dissipative Particle Dynamics(DPD) to obtain equilibrated morphology of the active layer of OPV. Based on the predicted 3D morphology, we estimate the efficiency by using graph theory.
Organic-inorganic perovskite is a promising class of materials for photovoltaic applications and light emitting diodes. By using DFT and STM, we are able to determine its reconstructed surface structure of single crystal methylammonium lead bromide CH_3NH_3PbBr_3. And there is a substantial interplay of the orientation of the polar organic cations(CH_3NH_3)~+ with the position of the hosting anions. This leads to structurally and electronically distinct domains with ferroelectric and antiferroelectric character. We further demonstrate local probing of defects, which may also impact device performance. By combining atomistic simulation, mesoscale simulation and graph theory, we are able to predict the morphology and the efficiency of polymer solar cell. We first perform atomistic molecular dynamics simulation to obtain interaction parameters for the components of the active layer of Organic Photoactive(OPV) devices. Then we perform Dissipative Particle Dynamics(DPD) to obtain equilibrated morphology of the active layer of OPV. Based on the predicted 3D morphology, we estimate the efficiency by using graph theory.
引文
[1]Robin Ohmann,Luis K.Ono,Hui-Seon Kim,Haiping Lin,Michael V.Lee,Youyong Li*,Nam-Gyu Park*,Yabing Qi*,J.Am.Chem.Soc.,2015,137,16049.(highlighted by X-Mol http://www.x-mol.com/news/1863)
[2]Chunmiao Du,Yujin Ji,Junwei Xue,Tingjun Hou,Jianxin Tang,Shuit-Tong Lee,Youyong Li*,Scientific Reports,2015,5,16854;doi:10.1038/srep16854.
[3]Xuejie Dang,Huilong Dong,Lu Wang,Yanfei Zhao,Zhenyu Guo,Tingjun Hou,Youyong Li*,Shuit-Tong Lee*,ACS Nano,2015,9,8562-8568.
[4]Huilong Dong,Liujiang Zhou*,Thomas Frauenheim,Tingjun Hou,Shuit-Tong Lee,Youyong Li*,Nanoscale,2016,8,6994-6999.(Highlighted by"Chemistry World")
[2]Chunmiao Du,Yujin Ji,Junwei Xue,Tingjun Hou,Jianxin Tang,Shuit-Tong Lee,Youyong Li*,Scientific Reports,2015,5,16854;doi:10.1038/srep16854.
[3]Xuejie Dang,Huilong Dong,Lu Wang,Yanfei Zhao,Zhenyu Guo,Tingjun Hou,Youyong Li*,Shuit-Tong Lee*,ACS Nano,2015,9,8562-8568.
[4]Huilong Dong,Liujiang Zhou*,Thomas Frauenheim,Tingjun Hou,Shuit-Tong Lee,Youyong Li*,Nanoscale,2016,8,6994-6999.(Highlighted by"Chemistry World")