Mubashir Mansoor, Mehmet Ali Sarsil, Mehya Mansoor, Maryam Mansoor, Mert Tas, Yahya Sorkhe, Zuhal Er, Katarzyna Jabłczyńska, Bora Derin, Servet Timur, Mustafa Ürgen, Onur Ergen, Kamil Czelej
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引用次数: 0
Abstract
The optical centers in AlN can frequently exist in various charge states and can be accompanied by many coexisting defect species, creating a complex environment where mutual interactions are inevitable. Therefore, it is an immediate quest to design AlN crystal growth protocols that can target a specific optical center of interest and tune its concentration while preventing the formation of other unwanted point defects. Here, we provide a powerful workflow for point defect engineering in wide band gap, binary semiconductors that can be readily used to design optimal crystal growth protocols through combining CALPHAD-based phase analysis, and ab initio defect calculations. We investigate technologically relevant chromium- and manganese-induced optical centers in AlN, followed by studying the impact of oxygen that can be unintentionally incorporated during crystal growth. We present the dominant defects in all three cases as a function of process parameters along with the optical signatures. In the case of both Cr and Mn doping, the CrAl and MnAl defects are most likely, and increasing nitrogen partial pressure tends to enhance their concentration. We show that it is possible to use nitrogen fugacity as a tool for tuning the intensity of optical signatures. We calculate the CrAl charge transition levels with respect to the valence-band maximum at 2.60 eV (E+/-), 3.83 eV (E0/-), and 5.41 eV (E-/2-) and electron and hole capture transitions with luminescence bands centered at 2.82, 1.91, and 3.15 eV. Unlike the Cr doping, Mn aggregation is unlikely, and the MnAl-VN is the most abundant defect after MnAl under most synthesis conditions. Oxygen tends to form complexes with VAl, and ON-VAl is a prominent defect following ON, with near-UV emission bands at 3.17, 3.26, and 3.81 eV. Our results agree with the available experimental optical signatures of Cr-, Mn-, and O-related centers and provide pathways on how to tune the luminous intensity of these centers through changes in growth conditions.
AlN中的光中心可以频繁地以各种电荷态存在,并且可以伴随着许多共存的缺陷种,形成一个复杂的环境,相互作用是不可避免的。因此,设计AlN晶体生长方案是一个紧迫的任务,该方案可以针对特定的光学兴趣中心并调整其浓度,同时防止形成其他不需要的点缺陷。在这里,我们提供了一个强大的工作流程的点缺陷工程在宽带隙,二进制半导体,可以很容易地用于设计最佳的晶体生长方案,通过结合基于calphad的相位分析,从头开始缺陷计算。我们研究了技术上相关的铬和锰在AlN中诱导的光学中心,然后研究了在晶体生长过程中无意中加入的氧的影响。我们将这三种情况下的主要缺陷作为工艺参数和光特征的函数。在Cr和Mn同时掺杂的情况下,CrAl和MnAl缺陷最可能出现,并且增加氮分压会增加它们的浓度。我们表明,它是可能的使用氮逸度作为一个工具,以调整光特征的强度。我们计算了CrAl电荷跃迁能级在2.60 eV (E+/-)、3.83 eV (E0/-)和5.41 eV (E-/2-)的价带最大值,以及以2.82、1.91和3.15 eV为中心的电子和空穴捕获跃迁。与Cr掺杂不同,Mn不可能聚集,在大多数合成条件下,MnAl- vn是MnAl之后最丰富的缺陷。氧倾向于与VAl形成配合物,ON-VAl是ON之后的一个突出缺陷,其近紫外发射波段分别为3.17、3.26和3.81 eV。我们的结果与Cr-, Mn-和o -相关中心的现有实验光学特征一致,并提供了如何通过改变生长条件来调节这些中心的发光强度的途径。
期刊介绍:
ACS Applied Materials & Interfaces is a leading interdisciplinary journal that brings together chemists, engineers, physicists, and biologists to explore the development and utilization of newly-discovered materials and interfacial processes for specific applications. Our journal has experienced remarkable growth since its establishment in 2009, both in terms of the number of articles published and the impact of the research showcased. We are proud to foster a truly global community, with the majority of published articles originating from outside the United States, reflecting the rapid growth of applied research worldwide.