High-throughput computational search for two-dimensional binary compounds: Energetic stability versus synthesizability of three-dimensional counterparts
High-throughput computational search for two-dimensional binary compounds: Energetic stability versus synthesizability of three-dimensional counterparts
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DOI：
10.1103/physrevb.103.l121403
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发表时间：
2021-03-29
影响因子：
3.7
通讯作者：
Satomi, Honoka
中科院分区：
文献类型：
--
作者：
Ono, Shota;Satomi, Honoka
利用第一性原理计算，研究了二维（2D）二元化合物XY的能量稳定性，其中X和Y表示元素周期表中从Li到Pb的金属元素。本文研究了屈曲蜂窝状（BHC）、屈曲方形、B2、L1(0)和B-h结构中的1081种化合物。对于BHC结构中具有负生成能的化合物或具有B-h结构的化合物，还计算了二维结构的声子色散。我们证明(1)负的生成能既不是产生二维化合物动力学稳定性的充分条件，也不是必要条件；（ii） B-h结构的化合物经实验合成，其BHC结构是动态稳定的。
Using first-principles calculations, the energetic stability of two-dimensional (2D) binary compounds XY is investigated, where X and Y indicate the metallic element from Li to Pb in the periodic table. Here, 1081 compounds in the buckled honeycomb (BHC), buckled square, B2, L1(0), and B-h structures are studied. For the compounds that have negative formation energy in the BHC structure or the compounds that can have the B-h structure, the phonon dispersions of the 2D structures are also calculated. We demonstrate that (i) a negative formation energy is neither a sufficient nor necessary condition for yielding the dynamical stability of 2D compounds; and (ii) if a compound in the B-h structure has been synthesized experimentally, that in the BHC structure is dynamically stable.