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Structural Distortions and Energy Band Structure of Ag‐Doped As2S3 and Ag2S3
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-07-13 , DOI: 10.1002/pssb.202000185 Veerpal Kaur 1 , Surya Kant Tripathi 1 , Satya Prakash 1
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-07-13 , DOI: 10.1002/pssb.202000185 Veerpal Kaur 1 , Surya Kant Tripathi 1 , Satya Prakash 1
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The density functional theory (DFT) with generalized gradient approximation (GGA) for exchange correlation potential as incorporated within SIESTA code is used to investigate the structural distortions and energy bands of AgxAs2 – xS3 (x = 0–2). The lattice parameters and cell volume change asymmetrically with an increase in Ag concentration due to asymmetric changes in electrostatic and strain field interactions. The optimized lattice geometry of As2S3, Ag1As1S3, and Ag2S3 is monoclinic, whereas for other configurations, it becomes triclinic. Unlike Ag2S3, the layering is not found in the structure of Ag2S3. The mobility gap decreases and then increases with an increase in Ag concentration. The minimum value of mobility gap is 0.04 eV for the configuration Ag1As1S3. The partial density of states (PDOS) of d orbital electrons significantly enhances with an increase in Ag concentration, and the structural changes in PDOS of s, p, and d orbital electrons suggest the weak and strong p–d hybridizations in valence and conduction bands, respectively. The reduction in the mobility gap suggests that Ag‐doped As2S3 is more conducting than As2S3 as observed experimentally.
中文翻译：
Ag掺杂的As2S3和Ag2S3的结构畸变和能带结构
SIESTA代码中包含的具有交换相关势的广义梯度近似（GGA）的密度泛函理论（DFT）用于研究Ag x As 2- x S 3（x = 0-2）的结构畸变和能带。由于静电和应变场相互作用的不对称变化，晶格参数和晶胞体积随着Ag浓度的增加而不对称地变化。As 2 S 3，Ag 1 As 1 S 3和Ag 2 S 3的最佳晶格几何形状是单斜的，而对于其他配置，则变为三斜的。不像的Ag 2小号3，分层未在Ag的结构中发现2小号3。迁移率间隙随着Ag浓度的增加而减小，然后增大。对于配置Ag 1 As 1 S 3，迁移率间隙的最小值为0.04 eV 。d轨道电子的部分态密度（PDOS）随着Ag浓度的增加而显着提高，并且s，p和d轨道电子的PDOS结构变化表明，p – d弱而强分别在价带和导带中杂交。迁移率间隙的减小表明，如实验观察到的，掺Ag的As 2 S 3比As 2 S 3更具导电性。
更新日期：2020-07-13
中文翻译：
Ag掺杂的As2S3和Ag2S3的结构畸变和能带结构
SIESTA代码中包含的具有交换相关势的广义梯度近似（GGA）的密度泛函理论（DFT）用于研究Ag x As 2- x S 3（x = 0-2）的结构畸变和能带。由于静电和应变场相互作用的不对称变化，晶格参数和晶胞体积随着Ag浓度的增加而不对称地变化。As 2 S 3，Ag 1 As 1 S 3和Ag 2 S 3的最佳晶格几何形状是单斜的，而对于其他配置，则变为三斜的。不像的Ag 2小号3，分层未在Ag的结构中发现2小号3。迁移率间隙随着Ag浓度的增加而减小，然后增大。对于配置Ag 1 As 1 S 3，迁移率间隙的最小值为0.04 eV 。d轨道电子的部分态密度（PDOS）随着Ag浓度的增加而显着提高，并且s，p和d轨道电子的PDOS结构变化表明，p – d弱而强分别在价带和导带中杂交。迁移率间隙的减小表明，如实验观察到的，掺Ag的As 2 S 3比As 2 S 3更具导电性。
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