《Enhancing Efficiency of Dye Sensitized Solar Cells by Coinage Metal Doping of Cyanidin-Silver Trimer Hybrids at TiO》

• 来源专题：现代化工
• 编译者： 武春亮
• 发布时间：2024-06-19
• 原文来源：https://www.mdpi.com/2079-4991/14/12/1034

Previously, DSSC efficiency has been enhanced through doping of nanostructured TiO
2
by metal ions which induced electrical surface-state modifications [
31
]. In the present study, we theoretically explore the modification of the electronic and photophysical properties of bio-nano hybrid model sensitizers by hetero-metal atom doping. The justification for this strategy arises from the known potential of doping to tune the geometric and electronic properties of NCs while also improving their stability [
32
,
33
]. Specifically, we investigate the effects of substituting a single Ag atom in cyanidin-Ag
3
with a coinage metal atom, such as gold or copper. In addition, to examine trimetallic hybrids, we also study the influence of mixed gold-copper doping. The selection of coinage metal atoms (Au, Cu) is motivated by their electronic configurations similar to that of Ag, leading to a closed shell for all doped systems. While silver atoms have a large s-d energy gap, gold and copper atoms possess significantly smaller s-d energy gaps [
34
,
35
]. Consequently, s electrons are crucial for bond formation in Ag clusters in contrast to d electrons in Au and Cu clusters [
34
]. Moreover, copper is a highly abundant, inexpensive metal and has familiar coordination chemistry [
36
]. Although gold is more expensive, it is nontoxic and shows promising linear and nonlinear optical properties when used as a dopant in ligated silver NCs [
37
].