层状α-In2Se3的晶体结构和化学键,The Journal of Physical Chemistry C

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层状α-In2Se3的晶体结构和化学键
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2023-11-09 , DOI: 10.1021/acs.jpcc.3c05991
Haoqing Li _{1,

2} , Jun Luo _{1,

2} , Jiawei Zhang _{1,

2} , Xun Shi _{1,

2}

Affiliation

层状α-In ₂ Se ₃在电子、光电和热电领域有着广泛的应用。_{然而，α-In 2} Se ₃的晶体结构对于理解其多种物理性质起着重要作用，但对其的探索仍然很少。在这项研究中，我们利用高分辨率同步加速器粉末X射线衍射对α(3R)-In ₂ Se ₃的晶格常数、分数坐标和原子位移参数的温度依赖性演化进行了全面分析。研究的温度范围为 114.2 至 472.2 K。根据与温度相关的电池参数，室温下沿a轴和c轴的线性热膨胀系数确定为 0.71 × 10 ^–5 K ^–1和 1.83 ×分别为10 ^–5 K ^{–1 ，由于沿}c轴的层间相互作用较弱，导致显着的各向异性。通过各向同性原子位移参数建模，计算出德拜温度为173 K，与低温热容数据拟合结果吻合良好。此外，我们在分子中原子的量子理论中进行化学键分析，发现α(3R)-In ₂ Se ₃表现出极性共价层内键和弱范德华层间相互作用。

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Crystal Structure and Chemical Bonding of Layered α-In2Se3

Layered α-In₂Se₃ has found widespread applications in the electronic, optoelectronic, and thermoelectric fields. However, the crystal structure of α-In₂Se₃, which plays a fundamental role in understanding its diverse physical properties, remains poorly explored. In this study, we present a comprehensive analysis of the temperature-dependent evolution of lattice constants, fractional coordinates, and atomic displacement parameters of α(3R)-In₂Se₃ using high-resolution synchrotron powder X-ray diffraction. The temperature range of investigation spans from 114.2 to 472.2 K. From temperature-dependent cell parameters, the linear thermal expansion coefficients along the a-axis and c-axis at room temperature are determined as 0.71 × 10^–5 K^–1 and 1.83 × 10^–5 K^–1, respectively, giving rise to a marked anisotropy owing to the weak interlayer interactions along the c-axis. Through modeling of isotropic atomic displacement parameters, the Debye temperature is evaluated to be 173 K, showing good agreement with the result by fitting the low-temperature heat capacity data. Furthermore, we conduct chemical bonding analysis within the quantum theory of atoms in molecules and reveal that α(3R)-In₂Se₃ exhibits polar covalent intralayer bonds with weak van der Waals interlayer interaction.

更新日期：2023-11-09

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