论文标题
M装饰的氢存储性能增强和带隙打开（$ \ mathrm {M} = \ Mathrm {li} $，Na和K）iii \ textsubscript {4} - v \ textsubscript {4
Hydrogen Storage Performance Enhancement and Bandgap Opening of M-Decorated ($\mathrm{M}=\mathrm{Li}$, Na and K) III\textsubscript{4}-V\textsubscript{4} Monolayer by Fluorine Functionalization
论文作者
论文摘要
研究了氟官能化对碱性装饰III \ TextSubscript {4} -v \ TextSubscript {4}单层的氢存储能力的影响。该结构最多可以存储每个碱原子的两个氢分子。在这里，我们证明，用氟的高电负元素功能化碱性装饰的单层可以显着增强结合能和储存的氢分子的最大数量。在这方面，氢分子的存储能力显着从两个到四个提高，并且当考虑绝对结合时。此外，M装修III \ TextSubscript {4} -v \ TextSubscript {4}的F函数化可以演示带隙的打开效果，引入半导体特征并形成新的二维半导体结构。 Li-Al $ _4 $ P $ _4 $ -F的带隙为1.23 eV，非常接近太阳峰。 M-III \ textSubScript {4} -v \ textSubscript {4} -f结构中所得的带gap在Pristine III \ textSubscript {4} -v \ textSubscript {4} Monolayer中的结构甚至大得多。通过氟官能化，氢分子与碱原子的结合也从0.114 eV提高到0.272 eV。
The effects of fluorine functionalization on the hydrogen storage capability of alkaline decorated III\textsubscript{4}-V\textsubscript{4} monolayers is studied. This structure can store up to two hydrogen molecules per alkaline atom. Here, we demonstrate that functionalizing alkaline decorated monolayer with a high electronegative element of fluorine can significantly enhance both binding energy and the maximum number of the stored hydrogen molecules. In this regard, the hydrogen molecule storage capability is notably improved from two to four and when absolute binding is considered. In addition, F-functionalization of M-decorated III\textsubscript{4}-V\textsubscript{4} can demonstrate bandgap opening effect, introduce semiconducting characteristics and forming a new two-dimensional semiconductor structure. The bandgap for Li-Al$_4$P$_4$-F is 1.23 eV which is very close to the solar peak. The resulted bandgap in the M-III\textsubscript{4}-V\textsubscript{4}-F structure is even significantly larger than that of pristine III\textsubscript{4}-V\textsubscript{4} monolayer. The binding of the hydrogen molecule to the alkaline atom is also improved from 0.114 to 0.272 eV by the fluorine functionalization.
