The investigation on the structural, electronic and optical properties of wide band gap semiconductor material Bi24M2O40 (M = Si, Ge, As, P)

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-11-16 DOI:10.1016/j.cplett.2024.141765

Yunshuang Geng , Xudong Zhang , Feng Wang

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Abstract

The mechanical, optical, electrical and thermal properties of Bi₂₄M₂O₄₀ (M = Si, Ge, As, P) are calculated by using the first-principles calculations based on density functional. The results show that Bi₂₄Si₂O₄₀ has the highest elastic constant C₁₁ (195.27), strong crush resistance on the A-axis, the largest bulk modulus (111.9GPa) and shear modulus (60.1GPa), the greatest crush resistance and the strongest shear deformation resistance. Bi₂₄As₂O₄₀ has the highest hardness (9.0GPa). According to Pugh’s rule, Bi₂₄Si₂O₄₀ and Bi₂₄Ge₂O₄₀ are inherently ductile, while Bi₂₄P₂O₄₀ and Bi₂₄As₂O₄₀ are inherently brittle. The structural energy band curves show that Bi₂₄M₂O₄₀ (M = Si, Ge, As, P) belongs to the direct band gap semiconductor. The static dielectric functions of Bi₂₄Si₂O₄₀, Bi₂₄Ge₂O₄₀, Bi₂₄P₂O₄₀ and Bi₂₄As₂O₄₀ are 4.37, 4.45, 4.47 and 4.49, respectively. The maximum absorption coefficient of Bi₂₄P₂O₄₀ is greater than that of the other three crystals and its maximum absorption coefficient is close to 2 × 10⁵cm⁻¹. In the far ultraviolet region, Bi₂₄Ge₂O₄₀ has the highest reflectivity and can be used in semiconductor shading devices. In the range of 0–10 eV, the dielectric function curves of E_X direction and E_Z direction have high anisotropy. If it is greater than 10 eV, it is isotropic. Bi₂₄P₂O₄₀ has the best thermodynamic stability at high temperatures. The order of phase stability of four semiconductor is Bi₂₄As₂O₄₀ > Bi₂₄P₂O₄₀ > Bi₂₄Ge₂O₄₀ > Bi₂₄Si₂O₄₀.

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宽带隙半导体材料 Bi24M2O40（M = Si、Ge、As、P）的结构、电子和光学特性研究

通过基于密度泛函的第一性原理计算，研究了 Bi24M2O40（M = Si、Ge、As、P）的力学、光学、电学和热学特性。结果表明，Bi24Si2O40 具有最高的弹性常数 C11（195.27），在 A 轴上具有很强的抗压性，最大的体积模量（111.9GPa）和剪切模量（60.1GPa），最大的抗压性和最强的抗剪切变形性。Bi24As2O40 的硬度最高（9.0GPa）。根据普氏定律，Bi24Si2O40 和 Bi24Ge2O40 本身具有韧性，而 Bi24P2O40 和 Bi24As2O40 本身具有脆性。结构能带曲线表明，Bi24M2O40（M = Si、Ge、As、P）属于直接带隙半导体。Bi24Si2O40、Bi24Ge2O40、Bi24P2O40 和 Bi24As2O40 的静态介电函数分别为 4.37、4.45、4.47 和 4.49。Bi24P2O40 的最大吸收系数大于其他三种晶体，其最大吸收系数接近 2 × 105cm-1。在远紫外区，Bi24Ge2O40 的反射率最高，可用于半导体遮光器件。在 0-10 eV 范围内，EX 方向和 EZ 方向的介电函数曲线具有很高的各向异性。如果大于 10 eV，则为各向同性。Bi24P2O40 在高温下的热力学稳定性最好。四种半导体的相稳定性顺序为 Bi24As2O40 > Bi24P2O40 > Bi24Ge2O40 > Bi24Si2O40。

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.