Balakrishnan Kanimozhi, Veerapandy Vasu, Fjellvåg Helmer, Vajeeston Ponniah
Department of Computational Physics, School of Physics, Madurai Kamaraj University, Palkalai Nagar, Madurai 625021, Tamil Nadu, India.
Center for Materials Science and Nanotechnology, Department of Chemistry, University of Oslo, Oslo 0371, Norway.
ACS Omega. 2022 Mar 16;7(12):10382-10393. doi: 10.1021/acsomega.1c07063. eCollection 2022 Mar 29.
Tin dioxide (SnO) is one of the transparent conductive oxides that has aroused the interest of researchers due to its wide range of applications. SnO exists in a variety of polymorphs with different atomic structures and Sn-O connectivity. However, there are no comprehensive studies on the physical and chemical properties of SnO polymorphs. For the first time, we investigated the structural stability and ground-state properties of 20 polymorphs in the sequence of experimental structures determined by density functional theory. We used a systematic analytical method to determine the viability of polymorphs for practical applications. Among the structurally stable polymorphs, 3̅, 4/, and are dynamically unstable. As far as we know, no previous research has investigated the electronic properties of SnO polymorphs from the hybrid functional of Heyd, Scuseria, and Erhzerhof (HSE06) except 4/, with calculated band gap values ranging from 2.15 to 3.35 eV. The dielectric properties of the polymorphs have been reported, suggesting that SnO polymorphs are also suitable for energy storage applications. The bonding nature of the global minimum rutile structure is analyzed from charge density, charge transfer, and electron localization function. The -SnO polymorph is mechanically unstable, while the remaining polymorphs met all stability criteria. Further, we calculated Raman and IR spectra, elastic moduli, anisotropic factors, and the direction-dependent elastic moduli of stable polymorphs. Although there are many polymorphic forms of SnO, rutile is a promising candidate for many applications; however, we investigated the feasibility of the remaining polymorphs for practical applications.
二氧化锡（SnO）是一种透明导电氧化物，因其广泛的应用而引起了研究人员的兴趣。SnO以多种具有不同原子结构和Sn - O连接性的多晶型物存在。然而，目前尚无关于SnO多晶型物物理和化学性质的全面研究。我们首次通过密度泛函理论，在实验结构序列中研究了20种多晶型物的结构稳定性和基态性质。我们采用系统的分析方法来确定多晶型物在实际应用中的可行性。在结构稳定的多晶型物中，3̅、4/和 是动态不稳定的。据我们所知，除了4/之外，之前没有研究从Heyd、Scuseria和Erhzerhof（HSE06）的杂化泛函角度研究过SnO多晶型物的电子性质，其计算带隙值在2.15至3.35 eV之间。已报道了多晶型物的介电性质，表明SnO多晶型物也适用于能量存储应用。从电荷密度、电荷转移和电子定域函数分析了全局最小金红石结构的键合性质。-SnO多晶型物是机械不稳定的，而其余多晶型物满足所有稳定性标准。此外，我们计算了稳定多晶型物的拉曼光谱和红外光谱、弹性模量、各向异性因子以及方向相关弹性模量。尽管SnO有许多多晶型形式，但金红石在许多应用中是一个有前景的候选者；然而，我们研究了其余多晶型物在实际应用中的可行性。
