The structural and electronic properties of AgGaX2(X = S, Se, Te) nanolayers were studied by using a full potential linear augmented plane wave (FP-LAPW) based on density functional theory. To investigate the structural and electronic properties of nanolayers, the generalized gradient approximation of Perdew, Becke and Ernzerhof (GGA-PBE) and modified Becke-Johnson (MBJ) exchange potential were used, respectively. The studied nanolayers were confined in an orthorombic supercell and simulated in the [112] direction, and the effects of dangling bonds and the nanolayer thickness on the electronic and structural properties were explored. Also, the cohesive energy was calculated to investigate the nanolayers stability of AgGaX2(X = S, Se, Te) and the total and the partial densities of states were plotted to consider the electronic properties. The nanolayers were semiconductors, which is in good agreement with the experimental results. Moreover, the effects of surface and center atoms on the electronic properties were considered, as were the effects of dangling bonds and nanolayer thickness on the band gap energy.

中文翻译：

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使用密度泛函理论研究 [112] 方向上 AgGaX2(X = S, Se, Te) 纳米层的结构和电子特性

使用基于密度泛函理论的全电位线性增强平面波 (FP-LAPW) 研究了 AgGaX2(X = S, Se, Te) 纳米层的结构和电子特性。为了研究纳米层的结构和电子特性，分别使用了 Perdew、Becke 和 Ernzerhof (GGA-PBE) 和修正的 Becke-Johnson (MBJ) 交换势的广义梯度近似。所研究的纳米层被限制在正交超晶胞中并在 [112] 方向上进行模拟，并探讨了悬空键和纳米层厚度对电子和结构特性的影响。此外，计算内聚能以研究 AgGaX2（X = S，Se，Te）的纳米层稳定性，并绘制状态的总密度和部分密度以考虑电子特性。纳米层是半导体，这与实验结果非常吻合。此外，还考虑了表面和中心原子对电子特性的影响，以及悬空键和纳米层厚度对带隙能量的影响。