Investigating Stable Low-Energy Gallium Oxide (Ga2O3) Polytypes: Insights into Electronic and Optical Properties from First Principles.

This study provides a comprehensive analysis of the electronic and optical properties of low-energy gallium oxide (Ga2O3) polytypes not considered earlier. Among these polytypes, the monoclinic structure (ß-Ga2O3) holds significant relevance for both research and practical applications due to its superior stability under typical conditions. The primary aim of this research is to identify new and stable Ga2O3 polytypes that may exist under zero-temperature and zero-pressure conditions. To achieve this objective, we employ the VASP code to investigate electrical and optical properties, as well as stability assessments. Additionally, we examine phonon and thermal properties, including heat capacity, for all polytypes. This study also encompasses the computation of full elastic tensors and elastic moduli for all polytypes at 0 K, with Poisson's and Pugh's ratios confirming their ductile nature. Furthermore, we present the first ever report on the Raman- and infrared (IR)-active modes of these stable Ga2O3 polytypes. Our findings reveal that these mechanically and dynamically stable Ga2O3 polytypes exhibit semiconductive properties, as evidenced by electronic band structure investigations. This research offers valuable insights into the optical characteristics of Ga2O3 polytypes with potential applications spanning various fields.

Structural, Electronic Properties, and Relative Stability Studies of Low-Energy Indium Oxide Polytypes Using First-Principles Calculations.

Materials made of indium oxide (In2O3) are now being used as a potential component of the next generation of computers and communication devices. Density functional theory is used to analyze the physical, electrical, and thermodynamical features of 12 low-energy bulk In2O3 polytypes. The cubic structure In2O3 is majorly used for many of the In2O3-based transparent conducting oxides. The objective of this study is to explore other new stable In2O3 polytypes that may exist. The structural properties and stability studies are performed using the Vienna ab initio simulation package code. All the In2O3 polytypes have semiconductive properties, according to electronic band structure investigations. The full elastic tensors and elastic moduli of all polytypes at 0 K are computed. Poisson's and Pugh's ratio confirms that all stable polytypes are ductile. The phonon and thermal properties including heat capacity are obtained for mechanically stable polytypes. For the first time, we report the Raman and infrared active modes of stable polytypes.

First-Principles Insights into the Relative Stability, Physical Properties, and Chemical Properties of MoSe2.

A fascinating transition-metal dichalcogenide (TMDC) compound, MoSe2, has attracted a lot of interest in electrochemical, photocatalytic, and optoelectronic systems. However, detailed studies on the structural stability of the various MoSe2 polymorphs are still lacking. For the first time, the relative stability of 11 different MoSe2 polymorphs (1H, 2H, 3Ha, 3Hb, 2T, 4T, 2R1, 1T1, 1T2, 3T, and 2R2) is proposed, and a detailed analysis of these polymorphs is carried out by employing the first-principles calculations based on density functional theory (DFT). We computed the physical properties of the polymorphs such as band structure, phonon, and elastic constants to examine the viability for real-world applications. The electronic properties of the involved polymorphs were calculated by employing the hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE06). The energy band gap of the polymorphs (1H, 2H, 3Ha, 3Hb, 2T, 4T, and 2R1) is in the range of 1.6-1.8 eV, coinciding with the experimental value for the polymorph 2H. The covalent bonding nature of MoSe2 is analyzed from the charge density, charge transfer, and electron localization function. Among the 11 polymorphs, 1H, 2H, 2T, and 3Hb polymorphs are predicted as stable polymorphs based on the calculation of the mechanical and dynamical properties. Even though the 4T and 3Ha polymorphs' phonons are stable, they are mechanically unstable; hence, they are considered to be under a metastable condition. Additionally, we computed the direction-dependent elastic moduli and isotropic factors for both mechanically and dynamically stable polymorphs. Stable polymorphs are analyzed spectroscopically using IR and Raman spectra. The thermal stability of the polymorphs is also studied.

First-Principles Exploration into the Physical and Chemical Properties of Certain Newly Identified SnO2 Polymorphs.

Tin dioxide (SnO2) is one of the transparent conductive oxides that has aroused the interest of researchers due to its wide range of applications. SnO2 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 SnO2 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, Fm3̅m, I41/amd, and Pnma-II are dynamically unstable. As far as we know, no previous research has investigated the electronic properties of SnO2 polymorphs from the hybrid functional of Heyd, Scuseria, and Erhzerhof (HSE06) except P42/mnm, with calculated band gap values ranging from 2.15 to 3.35 eV. The dielectric properties of the polymorphs have been reported, suggesting that SnO2 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 Imma-SnO2 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 SnO2, rutile is a promising candidate for many applications; however, we investigated the feasibility of the remaining polymorphs for practical applications.