Computational Discovery of Inorganic Electrides from an Automated Screening

Abstract

Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique properties which make these materials desirable for many applications in catalysis, nonlinear optics and electron emission. While the first electride was discovered almost four decades ago, only few electride materials are known today, which limits our fundamental understanding as well as the practical use of these exotic materials. In this work, we propose an automated computational screening scheme to search for interstitial electrons and quantify their distributions inside the crystal cavities and energy space. Applying this scheme to all candidate materials in the Inorganic Crystal Structure Database (ICSD), we report the identification of 167 potential electride materials. This work significantly increases the current library of electride materials, which enables an in-depth investigation of their chemistry-structure-property relations and opens new avenues for future electride design.

Electrides: a review

“…91 There are literally hundreds of native electrides predicted from a variety of computational studies. 88,[92][93][94] To understand what this means fully it should be known that in general there are two different approaches to computational discovery, even within the same level of theory. The first is structure prediction, which is achieved using an algorithm to generate structures whose energy is then checked with density functional theory.…”

“…While it is a confirmed electride, we do not include the material b-Yb 5 Sb 3 in the previous section on native electrides because it is not the ground-state structure of the Yb 5 Sb 3 system and so the term native is difficult to apply intuitively. Having said that the ground state a-Yb 5 Sb 3 material is also expected to be an electride, 93 but this has yet to be confirmed by experiment.…”

Layered electrides as fluoride intercalation anodes

“…c. Other predicted electrides with different structures than Ca2N. d. 2D mxenes, and the closely related material NaSnN.While Ca2N and Y2C are the most promising electrides for use in FIBs identified in this study, we have also calculated the Fintercalation properties of several other electrides, including LaSi, SrSi, Ba3N, and Ba2NaO,[48][49][50] for comparison. In addition, we have calculated the stability and capacity of several known MXenes,29 which are structurally related to the layered electrides, although their chemical properties are different.…”

Floating Interlayer and Surface Electrons in 2D Materials: Graphite, Electrides, and Electrenes

“…Following the identification of Ca 2 N and Y 2 C as Q2DEs, a number of Q2DEs were found or proposed using the first‐principles density‐functional theory (DFT) calculations combined with databases and informatics. [ 29–34 ] Thus far, investigations of the properties of Q2DEs have focused on Ca 2 N and Y 2 C and have mostly been computational.…”

“…The comprehensive screening of material databases for electrides has been conducted recently by two groups, [ 33,34 ] which reported a large number of Q2DEs (PrGa, CaAu, NdGa, CaSi, SrSn, BaGe, SrGe, CaGe, SrSi, LaRuSi, [ 78 ] PrScGe, NdScGe, SmScSi, BaSn, HoMgSn, PrScGe, NdScGe, TbMgSn, LaScGe, TmMgSn, ErMgSn, PrScSi, SmTiGe, NdScSi, CeScSb, YTiGe, Pr 2 MgNi 2 , Pr 2 MgGe 2 , Nd 2 MgNi 2 , Sm 2 MgGe 2 , Dy 2 MgSi 2 , Ce 2 MgSi 2 , Dy 2 MgGe 2 , Mg(ScGa) 2 , Tb 2 MgNi 2 , Y 2 MgCu 2 , Li(NdSi) 2 , Yb 2 MgSi 2 , Mg 3 Sn, Pr 5 (CoB 3 ) 2 , Nd 5 (CoB 3 ) 2 , Ba 2 LiN,Na 3 Cl 2 , Ca 5 Ga 2 N 4 [ 64 ] ). A more detailed account of their electronic structures is warranted.…”