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Band Gap Opening in 8-Pmmn Borophene by Hydrogenation
ACS Applied Electronic Materials ( IF 4.3 ) Pub Date : 2019-05-03 , DOI: 10.1021/acsaelm.9b00017 Zhi-Qiang Wang 1 , Tie-Yu Lü , Hui-Qiong Wang 2 , Yuan Ping Feng 1 , Jin-Cheng Zheng 2
ACS Applied Electronic Materials ( IF 4.3 ) Pub Date : 2019-05-03 , DOI: 10.1021/acsaelm.9b00017 Zhi-Qiang Wang 1 , Tie-Yu Lü , Hui-Qiong Wang 2 , Yuan Ping Feng 1 , Jin-Cheng Zheng 2
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A first-principles calculation has been performed to explore the adsorption and dissociation of hydrogen on 8-Pmmn borophene. Different hydrogen adsorption sites, coverage, and dissociation reaction pathways have been considered. The results show that for one hydrogen atom adsorption the top site is the most stable adsorption site with an adsorption energy of 3.13 eV/H. Under high hydrogen coverage, the adsorption energy of hydrogen in BH1/2 is of the largest value (3.44 eV/H) among the five different hydrogen coverages (BH1/48, BH1/24, BH1/4, BH1/2, and BH3/4). Before the hydrogenation, 8-Pmmn borophene is a gapless semiconductor. Unexpectedly, BH1/4 and BH1/2 are both semiconductors. More specifically, BH1/4 is an indirect semiconductor with a 0.82 eV band gap while BH1/2 is a direct semiconductor with a 0.78 eV band gap. The band gap opening for 8-Pmmn borophene has been achieved by hydrogenation. Furthermore, the electronic band gap of BH1/2 is sensitive to mechanical strains, and more interestingly the direct to indirect band gap electronic phase transition in BH1/2 has been found under the three applied tensile strains.
中文翻译：
通过加氢在8微米厚硼苯中带隙开放
已经进行了第一性原理计算，以探索氢在8- Pmmn硼苯上的吸附和解离。已经考虑了不同的氢吸附位点，覆盖率和离解反应途径。结果表明，对于一个氢原子吸附，最上面的位点是最稳定的吸附位，吸附能为3.13 eV / H。在高氢覆盖，氢在BH吸附能量1/2是五个不同的氢覆盖范围中的最大值（3.44电子伏特/ H）BH的（1/48，BH 1/24，BH 1/4，BH 1 / 2和BH 3/4）。氢化前，8- Pmmn硼苯是无间隙半导体。出乎意料的是，BH 1/4和BH 1/2都是半导体。更具体地说，BH 1/4是带隙为0.82 eV的间接半导体，而BH 1/2是带隙为0.78 eV的直接半导体。通过氢化实现了8- Pmmn硼苯的带隙开口。此外，BH 1/2的电子带隙对机械应变敏感，更有趣的是，在三种施加的拉伸应变下，BH 1/2的直接至间接带隙电子相变已经发现。
更新日期：2019-05-23
中文翻译：
通过加氢在8微米厚硼苯中带隙开放
已经进行了第一性原理计算，以探索氢在8- Pmmn硼苯上的吸附和解离。已经考虑了不同的氢吸附位点，覆盖率和离解反应途径。结果表明，对于一个氢原子吸附，最上面的位点是最稳定的吸附位，吸附能为3.13 eV / H。在高氢覆盖，氢在BH吸附能量1/2是五个不同的氢覆盖范围中的最大值（3.44电子伏特/ H）BH的（1/48，BH 1/24，BH 1/4，BH 1 / 2和BH 3/4）。氢化前，8- Pmmn硼苯是无间隙半导体。出乎意料的是，BH 1/4和BH 1/2都是半导体。更具体地说，BH 1/4是带隙为0.82 eV的间接半导体，而BH 1/2是带隙为0.78 eV的直接半导体。通过氢化实现了8- Pmmn硼苯的带隙开口。此外，BH 1/2的电子带隙对机械应变敏感，更有趣的是，在三种施加的拉伸应变下，BH 1/2的直接至间接带隙电子相变已经发现。
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