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WS2属于过渡金属二硫化物中的重要一员,在纳米材料及光电领域均有广阔的应用前景。WS2的低维结构性质能随其边缘结构和形貌的变化而变化。使用第一性原理计算边缘形成能并结合Wullf Construction规则计算,发现当化学势条件处于富S时(-1.14~0 e V),W-S边缘是最稳定的边缘结构,而当化学势变为富W时(-1.34~-1.14 e V),S边缘是最稳定的边缘结构。WS2量子点在形状上可以实现从三角形、六边形到十二边形的变化。该研究可以较好地解释在实验上观测到的结果。
WS2 is an important member of transition metal disulfide, and has broad application prospects in the field of nanomaterials and optoelectronics. The low-dimensional structural properties of WS2 change with the change of its edge structure and morphology. Using the first-principles principle to calculate the edge-forming energy and combining with Wullf Construction’s rule, it is found that the WS edge is the most stable edge structure when the chemical potential condition is rich in S (-1.14 ~ 0 e V), and when the chemical potential becomes rich W (-1.34 ~ -1.14 eV), S edge is the most stable edge structure. WS2 quantum dots in shape can be achieved from the triangle, hexagonal to dodecagonal changes. This study can better explain the experimentally observed results.