介电行为作为电子材料的合理搜索屏幕:金属化硫盐
Xin He1, David J Singh2, Patsorn Boon-On3
1State Key Laboratory of Superhard Materials, Key Laboratory of Automobile Materials of MOE, and School of Materials Science , Jilin University , Changchun 130012 , China.
Journal of the American Chemical Society
|December 6, 2018
概括
介电性质可以有效地选新的电子半导体. 这项研究确定了具有高介电常数和有前途的电子和热电应用的金属酸盐.
科学领域:
- 材料科学
- 固态物理
- 半导体物理
背景情况:
- 介电选对于半导体性能至关重要,可以减轻载体散射和缺陷的捕获,如化矿中所见.
- 然而,介电性质作为发现新型电子半导体材料的主要选标准未得到充分利用.
- 金属化物三元硫盐,特别是含有Bi或Sb的硫盐,是迄今为止尚未研究的材料类别.
研究的目的:
- 研究使用介电性质作为选工具来识别新的电子半导体材料的潜力.
- 探讨含有Bi或Sb的金属基三元硫盐的电子和热电性质.
- 建立一种化学规则,将这些材料的晶体结构与高介电常数相关联.
主要方法:
- 进行了一项材料搜索,重点是金属化物三元硫盐家族中的介电性质.
- 分析电子带结构以确定交叉间隙混合并计算波恩有效电荷.
- 研究了结构-特性关系,特别是基素-基素结合在介电常数确定中的作用.
- 对低有效质量,高介电常数和热电潜力进行评估的化合物.
主要成果:
- 在许多金属-基三元硫盐中发现了显著的交叉杂,导致波恩有效电荷和介电常数的增强.
- 建立了一个化学规则,将pnictogen-chalcogen键连接性与高介电常数联系起来.
- 发现了几种具有低有效质量和高介电常数的化合物,表明它们适用于电子应用.
- 确定了热电材料的有前途的候选材料.
- 对Sn-Sb-S样品的实验数据证实了光学性能和太阳能转换效率的良好预测.
结论:
- 介电性质是复杂半导体发现的高效选参数.
- 金属基三元硫盐是电子和热电应用的一类有前途的材料.
- 已建立的化学规则为设计具有增强介电性质的材料提供了预测框架.
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