Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations†,Journal of Materials Chemistry C

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Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations†
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2017-12-14 00:00:00 , DOI: 10.1039/c7tc05311h
Ramya Kormath Madam Raghupathy _{1,

2,

3} , Thomas D. Kühne _{3,

4,

5,

6,

7} , Claudia Felser _{1,

2,

3} , Hossein Mirhosseini _{1,

2,

3}

Affiliation

In this work, high-throughput ab initio calculations are employed to identify the most promising chalcogenide-based semiconductors for p-type transparent conducting materials (TCMs). A large computational data set is investigated by data mining. Binary semiconductors with large band gaps (E_g) and anions that are less electronegative than oxygen are considered. The roles of intrinsic defects and extrinsic dopants are investigated to probe the p-type performance of these semiconductors. Nine novel p-type non-oxide TCMs that have a low hole effective mass, good optical transparency, and hole dopability are proposed (ZnS, ZnSe, ZnTe, MgS, MgTe, GaSe, GaTe, Al₂Se₃, and BeTe). This study also focuses on a material engineering approach to modulate the electronic properties as a function of the layer thickness and external stress.

中文翻译：

通过高通量计算对透明p型导电非氧化物材料进行合理设计†

在这项工作中，采用高通量从头算来确定用于p型透明导电材料（TCM）的最有希望的基于硫族化物的半导体。通过数据挖掘来研究大型计算数据集。考虑带隙（E _g）大的二元半导体和负电性比氧低的阴离子。研究了固有缺陷和非本征掺杂剂的作用，以探究这些半导体的p型性能。提出了九种具有低空穴有效质量，良好的光学透明性和空穴掺杂性的新型p型非氧化物TCM（ZnS，ZnSe，ZnTe，MgS，MgTe，GaSe，GaTe，Al ₂ Se ₃和BeTe）。这项研究还着重于一种材料工程方法，可根据层厚度和外部应力来调节电子性能。

更新日期：2017-12-14

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