Electron deficiency but semiconductive diamond-like B2CN originated from three-center bonds,Physical Chemistry Chemical Physics

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Electron deficiency but semiconductive diamond-like B2CN originated from three-center bonds
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-1-6 , DOI: 10.1039/d0cp05793b
Xinxin Zhang _{1,

2,

3,

4,

5} , Guoliang Yu _{1,

2,

3,

4,

6} , Hui Chen _{1,

2,

3,

4} , Yu Zhao _{4,

7,

8,

9} , Taimin Cheng _{1,

2,

3,

4} , Quan Li _{4,

5,

10,

11,

12}

Affiliation

B₂CN was one of the synthesized light element compounds, which was expected to be superhard material with a metallic character due to its electron deficienct nature. However, in this work, we discovered two novel semiconducting superhard B₂CN phases using particle swarm intelligence technique and first-principles calculations, which were reported to have three-dimensional and four coordinated covalent diamond-like structures. These two new phases were calculated to be dynamically stable at zero and high pressures, and can be deduced from the previously reported Pmma phase by pressure-induced structural phase transitions. More importantly, unlike the previously proposed metallic B₂CN structures, these two new phases combine superhard (the calculated Vickers hardness reached ∼55 GPa) and semiconducting character. The semiconducting behavior of the newly predicted B₂CN phases breaks the traditional view of the metallic character of the electron deficient diamond-like B–C–N ternary compounds. By a detail analyzation of the electron localization functions of these two new phases, three-center bonds were reported between some B, C and B atoms, which were suggested to be the primary mechanism that helps the compound overcome its electron-deficient nature and finally exhibit a semiconducting behavior.

中文翻译：

电子缺乏但半导电的类金刚石B2CN源自三中心键

B ₂ CN是合成的轻元素化合物之一，由于其电子缺陷性质，有望成为具有金属特性的超硬材料。但是，在这项工作中，我们使用粒子群智能技术和第一性原理计算发现了两个新颖的半导体超硬B ₂ CN相，据报道它们具有三维和四个配位共价类金刚石结构。计算出这两个新相在零和高压下是动态稳定的，并且可以通过压力诱导的结构相变从先前报道的Pmm a相推导出。更重要的是，不同于先前提出的金属B ₂在CN结构中，这两个新相结合了超硬（计算出的维氏硬度达到约55 GPa）和半导体特性。新预测的B ₂ CN相的半导体行为打破了传统的电子缺陷型钻石状B–C–N三元化合物金属特性的观点。通过对这两个新相的电子定位功能的详细分析，报道了一些B，C和B原子之间的三中心键，这被认为是帮助该化合物克服其电子不足性质的主要机理，最终表现出半导体行为。

更新日期：2021-01-25

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