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[ÇóÖú] Çë½ÌVASP¼ÆËã¶þά²ÄÁÏ£¬±ÈÈç˵ºÚÁ×µÄredox potential of O2/O2- ÒÑÓÐ1È˲ÎÓë

ÎÒ×î½üÔÚ¼ÆËã¶þά²ÄÁϵÄredox potential of O2/O2-, µ«ÊDz»ÖªµÀ»ùÓÚVASP£¬ÓÃʲô¹«Ê½¼ÆËã¡£ÎÒͨ¹ýÎÄÏ×µ÷ÑÐÕÒµ½2016ÄêµÄÎÄÕ¡°Light-InducedAmbientDegradation of Few-Layer BlackPhosphorus:Mechanismand Protection¡±¼ÆËãÁËredox potential of O2/O2-£¬ÎÒÏëÇë½Ì´ó¼ÒÔÚ¶þά²ÄÁÏÖУ¬ÈçºÎÔËÓÃVASP¼ÆËãredox potential of O2/O2-£¬ÎÒÔÚÍøÉÏÕÒÁ˼¸ÌìûÓÐÕÒµ½¡£Çë´ó¼Ò¸øÓëÖ¸½Ì£¬Âé·³´ó¼ÒÁË¡£
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¾ÝÎÒËùÖª£¬ÕâÆªÎÄÕµÄÀïµÄredox potential of O2/O2-ÊÇʵÑéÖµ¡£
2Â¥2023-06-05 16:32:50
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We calculated the band structures of pristine BP from
monolayer up to ve-layer and determined their valence and
conduction band edges with respect to the vacuum level. The
O2/O2
 redox potential, reported to be 4.11 eV,40,41 is also with
respect to the vacuum level. So, our calculated band edge
positions can be compared with the O2/O2
 redox potential.
According to hybrid HSE functional calculation, 4.11 eV is
located between the CBM of trilayer and four-layer BPs.40
Considering that we are performing a high-throughput study
and that the hybrid functional calculation is computationally
highly demanding, we have used the PBE functional in this
work. We followed the previous work,34,39 which corrected the
value for the O2/O2
 redox potential to be 4.67 eV in PBE
calculations. Fig. 1 shows that the CBM of few-layer BP lowers as
the thickness increases and the corrected O2/O2
 redox potential is located between the CBMs of trilayer and four-layer BPs,
consistent with the result from HSE calculation.40
3Â¥2023-06-10 22:14:14
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shijing879

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ÒýÓûØÌû:
2Â¥: Originally posted by oyyx19 at 2023-06-05 16:32:50
¾ÝÎÒËùÖª£¬ÕâÆªÎÄÕµÄÀïµÄredox potential of O2/O2-ÊÇʵÑéÖµ¡£

Ëû˵ÊÇʹÓÃPBE·ºº¯¼ÆËãµÄ
4Â¥2023-06-10 22:15:25
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shijing879

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ÒýÓûØÌû:
2Â¥: Originally posted by oyyx19 at 2023-06-05 16:32:50
¾ÝÎÒËùÖª£¬ÕâÆªÎÄÕµÄÀïµÄredox potential of O2/O2-ÊÇʵÑéÖµ¡£

ÕâÆªÎÄÕÂÊÇʹÓÃPBEËãµÄ£¬Enhancing the ambient stability of few-layer black phosphorus by surface modification(link: https://pubs.rsc.org/en/content/articlepdf/2018/ra/c8ra00560e)
5Â¥2023-06-10 22:19:29
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