二維層狀材料在層數為原子尺寸的結構，其特徵由垂直二維平面的方向看原子排列呈現六角形蜂巢結構，此類材料有過渡金屬硫化物以及族碳的同素異形體石墨烯等，在本論文中所選擇的材料是二硫化鉬與石墨烷，二維材料二硫化鉬MoS2以 ，二維材料依照裁切方向的不同，可分為一維鋸齒奈米帶(1D zigzag nanoribbon)以及一維扶手椅奈米帶(1D armchair nanoribbon)。
將二維的二硫化鉬裁切成數個不同寬度的一維扶手椅奈米帶(1D armchair nanoribbon)，然後在奈米帶元素鉬位置的上方加入第一類過渡金屬，由於過渡金屬有3d軌域的電子，所以分析對不同寬度奈米帶的磁性以及能帶性質。
接著將二維的石墨烷裁切成一維鋸齒奈米帶(1D zigzag nanoribbon)，根據拔除的氫鏈導致磁性變化，然後在被拔除氫鏈範圍內的六角蜂巢結構的中心處加入第一類過渡金屬，分析對拔除氫鏈的石墨烷磁性以及能帶性質的影響，以上兩種材料奈米帶分析，使用第一原理計算磁性和能帶以及局部電子態密度。

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