NaAsSe2, γ | 25382-82-5

• 英文名称: NaAsSe2, γ
• 英文别名: NaAsSe2, δ
• CAS: 25382-82-5
• 化学式: AsSe₂*Na
• 分子量: 255.831
• InChiKey: SJACGJIQHGOWOL-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.14
• 重原子数：
  4.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  NaAsSe2, γ 以 neat (no solvent) 为溶剂， 生成 NaAsSe2, γ
  参考文献：
  名称：

  Soluble Semiconductors AAsSe₂ (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study

  摘要：

  AAsSe(2) (A = Li, Na) have been identified as a new class of polar direct-band gap semiconductors. These I-V-VI2 ternary alkali-metal chalcoarsenates have infinite single chains of (1/infinity)[AsQ(2)(-)] derived from corner-sharing pyramidal AsQ(3) units with stereochemically active lone pairs of electrons on arsenic. The conformations and packing of the chains depend on the structure-directing alkali metals. This results in at least four different structural types for the Li1-xNaxAsSe2 stoichoimetry (alpha-LiAsSe2, beta-LiAsSe2, gamma-NaAsSe2, and delta-NaAsSe2). Single-crystal X-ray diffraction studies showed an average cubic NaCl-type structure for alpha-LiAsSe2, which was further demonstrated to be locally distorted by pair distribution function (PDF) analysis. The beta and gamma forms have polar structures built of different (1/infinity)[AsSe2-] chain conformations, whereas the delta form has nonpolar packing. A wide range of direct band gaps are observed, depending on composition: namely, 1.11 eV for alpha-LiAsSe2, 1.60 eV for LiAsS2, 1.75 eV for gamma-NaAsSe2, 2.23 eV for NaAsS2. The AAsQ(2) materials are soluble in common solvents such as methanol, which makes them promising candidates for solution processing. Band structure calculations performed with the highly precise screened-exchange sX-LDA FLAPW method confirm the direct-gap nature and agree well with experiment. The polar gamma-NaAsSe2 shows very large nonlinear optical (NLO) second harmonic generation (SHG) response in the wavelength range of 600-950 nm. The theoretical studies confirm the experimental results and show that gamma-NaAsSe2 has the highest static SHG coefficient known to date, 337.9 pm/V, among materials with band gaps larger than 1.0 eV.

  DOI：

  10.1021/ja9094846
• 作为产物：
  描述：

  sodium selenide 、 砷化氢 、 selenium 以 melt 为溶剂， 以98%的产率得到NaAsSe2, γ
  参考文献：
  名称：

  Soluble Semiconductors AAsSe₂ (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study

  摘要：

  AAsSe(2) (A = Li, Na) have been identified as a new class of polar direct-band gap semiconductors. These I-V-VI2 ternary alkali-metal chalcoarsenates have infinite single chains of (1/infinity)[AsQ(2)(-)] derived from corner-sharing pyramidal AsQ(3) units with stereochemically active lone pairs of electrons on arsenic. The conformations and packing of the chains depend on the structure-directing alkali metals. This results in at least four different structural types for the Li1-xNaxAsSe2 stoichoimetry (alpha-LiAsSe2, beta-LiAsSe2, gamma-NaAsSe2, and delta-NaAsSe2). Single-crystal X-ray diffraction studies showed an average cubic NaCl-type structure for alpha-LiAsSe2, which was further demonstrated to be locally distorted by pair distribution function (PDF) analysis. The beta and gamma forms have polar structures built of different (1/infinity)[AsSe2-] chain conformations, whereas the delta form has nonpolar packing. A wide range of direct band gaps are observed, depending on composition: namely, 1.11 eV for alpha-LiAsSe2, 1.60 eV for LiAsS2, 1.75 eV for gamma-NaAsSe2, 2.23 eV for NaAsS2. The AAsQ(2) materials are soluble in common solvents such as methanol, which makes them promising candidates for solution processing. Band structure calculations performed with the highly precise screened-exchange sX-LDA FLAPW method confirm the direct-gap nature and agree well with experiment. The polar gamma-NaAsSe2 shows very large nonlinear optical (NLO) second harmonic generation (SHG) response in the wavelength range of 600-950 nm. The theoretical studies confirm the experimental results and show that gamma-NaAsSe2 has the highest static SHG coefficient known to date, 337.9 pm/V, among materials with band gaps larger than 1.0 eV.

  DOI：

  10.1021/ja9094846