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Absolute Volume Deformation Potentials of Inorganic ABX3 Halide Perovskites: The Chemical Trends
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-04-21 , DOI: 10.1002/adts.202100060
Shanshan Wang 1 , Menglin Huang 1 , Yu‐Ning Wu 1 , Shiyou Chen 1, 2
Affiliation  

The absolute volume deformation potential (AVDP) is an important physical quantity that describes the absolute energy level shift of semiconductors under pressure. The valence band maximum (VBM) and conduction band minimum (CBM) AVDPs of inorganic cubic ABX3 perovskites (where A = K, Rb, Cs; B = Ge, Sn, Pb; X = Cl, Br, I) are systematically investigated using ab-initio simulations. Spin-orbit coupling (SOC) is found to have negligible effect on the AVDPs of ABX3 perovskites, though it plays an important role in their band structures. The AVDPs of VBM are determined to be all negative and large, meaning the energy level will shift downward as the crystal volumes increase, while AVDPs of CBM are mostly positive and small. The AVDPs of VBM and CBM both increase as the atomic number of X-site element increases, while the absolute value of VBM's AVDP increases initially and decreases afterward as atomic number of B-site element becomes larger. These trends can be well explained based on the atomic orbital levels, the hybridization of the band edge orbitals, bond length, and bandwidth. These results provide critical parameters for the band structure engineering design of optoelectronic devices based on the ABX3 halide perovskites through strain control.

中文翻译:

无机 ABX3 卤化物钙钛矿的绝对体积变形潜力:化学趋势

绝对体积变形势(AVDP)是一个重要的物理量,它描述了半导体在压力下的绝对能级位移。系统地研究了无机立方 ABX 3钙钛矿(其中 A = K、Rb、Cs;B = Ge、Sn、Pb;X = Cl、Br、I)的价带最大值 (VBM) 和导带最小值 (CBM) AVDP使用 ab-initio 模拟。发现自旋轨道耦合 (SOC) 对 ABX 3的 AVDP 的影响可以忽略不计钙钛矿,尽管它在其能带结构中起着重要作用。VBM 的 AVDP 被确定为全部为负且大,这意味着随着晶体体积的增加,能级将向下移动,而 CBM 的 AVDP 大多为正且小。VBM 和 CBM 的 AVDPs 都随着 X 位元素原子序数的增加而增加,而 VBM 的 AVDP 的绝对值先增加后随着 B 位元素原子序数的增大而减小。这些趋势可以根据原子轨道能级、带边轨道的杂化、键长和带宽很好地解释。这些结果为基于 ABX 3卤化物钙钛矿通过应变控制的光电器件的能带结构工程设计提供了关键参数。
更新日期:2021-06-05
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