First-principles simulations on the new hybrid phases of germanene with alkali metal atoms coverage
First-principles simulations on the new hybrid phases of germanene with alkali metal atoms coverage
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碱金属原子覆盖的新型锗烯杂化相的第一性原理模拟
DOI：
10.1016/j.apsusc.2015.11.050
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发表时间：
2016
影响因子：
6.7
通讯作者：
Yuliang Mao
中科院分区：
文献类型：
--
作者：
Jianmei Yuan;Chan Tang;Jianxin Zhong;Yuliang Mao
采用第一性原理方法研究了一类由饱和或半饱和碱金属原子吸附的屈曲锗烯组成的新型杂化相。我们的能量学和电子结构分析表明，吸附的碱金属原子（Li，Na，K）可以作为覆盖的吸附原子，在二维合成锗基新相。在室温下，相对于锗烯单晶片，可以存在Ge2X2和Ge2X1（X = Li，Na，K）相。完全锂化得到的Ge_2Li_2构型的形成能比锗烷的形成能更有利。碱金属原子与Ge之间存在明显的电荷转移，表明它们之间存在离子相互作用。电荷密度分析表明，Ge2X2和Ge2X1（X = Li，Na，K）2D相中存在一定程度的共价键，使完全锂化的锗烯形成能隙为0.14eV的半导体结构.我们报道了Ge_2X_1（X = Li，Na，K）的二维相为金属相，在费米能级上具有弱极化，处于未占据态。结果表明，半锂锗烯在Li吸附的Ge原子上的局域磁矩为0.48 μ B。
We present first-principles calculations of a new type hybrid phases composed by buckled germanene with saturated or half-saturated alkali metal atoms adsorption. Our energetics and electronic structure analysis suggests that adsorbed alkali metal atoms (Li, Na, K) can be used as covered adatoms to synthesize germanene-based new phases in two dimensional. The predicted new phases of Ge2X2and Ge2X1(X = Li, Na, K) relative to the single germanene sheet could exist at room temperature. The formation energy of Ge2Li2configuration obtained from complete lithiation is even more favorable than that of germanane. Charge transfer is significant between the alkali metal atoms and Ge, indicating the ionic interactions between them. Furthermore, our charge density analysis indicates that covalent component in some extent exists in Ge2X2and Ge2X1(X = Li, Na, K) 2D phases, which even leads the complete lithiated germanene into a semiconductor with an energy gap of 0.14 eV. We report that 2D phases of Ge2X1(X = Li, Na, K) are metallic with weak polarization on the Fermi level and in unoccupied states. It is found that half-lithiated germanene exhibits local magnetic moments of 0.48 μBon the Ge atoms neighbored with Li adatoms.
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