六角晶格數層層狀氮化硼結構之第一原理聲子計算

Ab-initio phonon study on few layers honeycomb BN sheet.

劉仕群(Shih-Ch'un Liu)

指導教授 ： 薛宏中

淡江大學/理學院/物理學系碩士班/碩士(2012年)

https://doi.org/10.6846/TKU.2012.00155

摘要

由Andre Geim和他的學生-2010年諾貝爾物理獎得主-發現了獨特的石墨單原子層結構：石墨烯而建立新奈米時代里程碑。基於石墨烯基礎的了解與應用上的考量的廣大收穫，對於此類低維度原子層狀結構的研究已蓬勃發展。在目前的工作，依據密度泛函微擾理論，我們透過Abinit第一原理計算軟體，探討單層與數層六角晶格層狀氮化硼的組成結構、電子結構與晶格振動特性。
首先，藉由總能量的計算，決定單層與數層層狀氮化硼的結構；其次，我們的結果顯示:層狀氮化硼的能隙，可以透過層數的增加來加以調整；最後，計算數層層狀氮化硼的拉曼頻率與強度，進而探討層之間的交互作用勤行，同時這項工作也討論特殊的低頻層狀剛體振動模式。

關鍵字

密度泛函微擾理論 ； 拉曼強度 ； 層狀氮化硼 ； 低頻層狀剛體振動模式

並列摘要

The milestone of new nano era was established from the discovery of unique mono atomic layered structure of graphite:graphene by Andre Geim and his student who were awarded Nobel Laureate in 2010. Based on tremendous triumph on the fundamental understanding and application consideration of graphene, research on such low-dimensional atomic layer structure has been extended rapidly. In the present work, we are going to explore the structural, electronic structure, and lattice vibrational properties of mono- and few-layer hexagonal BN sheet by performing first-principles calculations in an ab-initio package, Abinit within the Density Functional Perturbation Theory.

First of all, the table structures of mono- and few-layer BN sheets can be determined by calculated total energies. Secondly, our results show bandgap of BN sheets can be tuned by increasing the number of BN layers. Finally, Raman frequencies and intensities with respect to few-layer BN sheets were also calculated to explore the interlayer interaction. Meanwhile, significant low-frequency rigid-layer modes have also been discussed in this work.

並列關鍵字

Density Functional Perturbation Theory ； Raman intensity ； BN sheet ； Rigid-layer modes

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