charge transfer from hydrogen to MoTe2

Bader charge density analysis

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priyanka
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charge transfer from hydrogen to MoTe2

Post by priyanka » Sun Feb 24, 2019 4:03 am

I am calculating the charge transfer in hydrogenated MoTe2 monolayers. When I run bader code, I get the following ACF.dat file.

1 3.576362 6.180111 3.131137 13.463069 1.187273 19.730390
2 3.576176 0.001949 3.150785 13.452540 1.188419 19.244603
3 7.153065 6.250418 3.134137 13.450469 1.188834 19.154786
4 0.001037 0.190872 3.161684 13.469529 1.167521 19.045652
5 1.820177 3.100063 3.135162 13.436493 1.188274 17.018481
6 1.908697 9.219320 3.157260 13.448232 1.140831 16.927215
7 5.333879 3.100652 3.135462 13.436189 1.187657 17.024759
8 5.245184 9.218588 3.157085 13.447703 1.141879 16.930113
9 3.576430 4.134687 1.314954 6.273848 1.297054 148.781212
10 3.577242 10.371325 1.327253 6.294568 1.284340 130.938438
11 0.000841 4.148305 1.359850 6.275480 1.300699 115.914774
12 7.153333 10.381139 1.476039 6.282743 1.336523 101.434361
13 3.576409 4.141407 4.947595 6.269986 1.282630 122.014636
14 3.577450 10.377559 4.983441 6.336316 1.292584 85.445883
15 0.000348 4.146277 4.900499 6.280041 1.307076 106.464140
16 7.153276 10.380915 4.643048 5.922749 1.023730 26.563762
17 1.807612 1.051763 1.326853 6.276579 1.289579 133.120616
18 1.798764 7.226614 1.311654 6.275764 1.301603 127.084495
19 5.346614 1.052092 1.327978 6.277155 1.288009 121.096663
20 5.354389 7.225214 1.311529 6.276404 1.301744 133.741130
21 1.825726 1.081619 4.971643 6.295011 1.289177 96.863810
22 1.806679 7.192579 4.963793 6.291797 1.302360 88.520441
23 5.328291 1.081298 4.971668 6.294682 1.288296 96.359190
24 5.345853 7.192136 4.964418 6.290983 1.303253 93.367205
25 0.001664 10.329628 6.352616 1.181671 0.567179 352.368956

Here, Mo: 1-8, Te: 9-24, H: 25

It looks like hydrogen is taking the charge from the attached Te atom (16). It means that hydrogen is p doping the system. But according to the density of states, hydrogen is n-doping the system. Could you let me know if I am doing anything wrong?

Thank you very much.

graeme
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Re: charge transfer from hydrogen to MoTe2

Post by graeme » Mon Feb 25, 2019 1:03 am

The Bader analysis looks ok to me. I don't have the DOS to see any problem.

priyanka
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Joined: Sun Feb 24, 2019 3:54 am

Re: charge transfer from hydrogen to MoTe2

Post by priyanka » Mon Feb 25, 2019 5:10 am

Prof. Henkelman,

Thank you very much for your quick response. I have attached the DOS of hydrogenated MoTe2. As you can see, there are occupied state just below the Fermi level. It looks like n type semiconductor.
Attachments
total-DOS.png
total-DOS.png (100.39 KiB) Viewed 1285 times

graeme
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Re: charge transfer from hydrogen to MoTe2

Post by graeme » Mon Feb 25, 2019 3:23 pm

Why don't you look at the occupied states near the Fermi level and see where that charge is localized. They may be, for example, localized around the H atom, which would be consistent with your Bader calculation.

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