960化工网
Structural stability and electronic property in K2S under pressure†
Ying Li,Xilian Jin,Tian Cui,Quan Zhuang,Qianqian Lv,Gang Wu,Xing Meng,Kuo Bao,Bingbing Liu,Qiang Zhou
RSC Advances Pub Date : 01/23/2017 00:00:00 , DOI:10.1039/C6RA25409H
Abstract

In this work, the structures, phase sequence, and metallic properties of K2S have been systematically explored. We confirm that the P63/mmc phase is the best possible candidate for the stable structure of K2S at low pressure range. Although the phases of P63/mmc and Cmcm K2S are semiconductors, two new structures of P6/mmm and P[3 with combining macron]m1 emerge with metallic characters at high pressures. The analyses of electronic localization functions reveal that the conductivity mainly comes from the electrons surrounding S atom chains, which supplies a potential way to improve the conductivity of sulfur to enhance the electrode recharge ability and rate capability in alkali sulfide battery under pressure.

Graphical abstract: Structural stability and electronic property in K2S under pressure
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